Basic information
- Standard SMILES
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1- InChIKey
KTUFNOKKBVMGRW-UHFFFAOYSA-N- Molecular formula
- C29H31N7O
- Average molar mass
- 493.6 g/mol
- Monoisotopic mass
- 493.25900861
Overview
Imatinib is a benzamide obtained by formal condensation of the carboxy group of 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid with the primary aromatic amino group of 4-methyl-N3-[4-(pyridin-3-yl)pyrimidin-2-yl]benzene-1,3-diamine. Used (as its mesylate salt) for treatment of chronic myelogenous leukemia and gastrointestinal stromal tumours. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor and an apoptosis inducer. It is a member of benzamides, a member of pyridines, an aromatic amine, a member of pyrimidines and a N-methylpiperazine. It is functionally related to a benzamide.
Names & identifiers
- Preferred name
- Imatinib
- IUPAC
- 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
- English name
- Imatinib
- Molecular formula
- C29H31N7O
- Molecular weight
- 493.6
Names & synonyms
Show more names
Database identifiers
- CAS
152459-95-5- PubChem CID
- 5291
- DTXSID
DTXSID3037125- ChEMBL
CHEMBL941- ChEBI
CHEBI:45783- UNII
- BKJ8M8G5HI
- EC Number
- 604-855-6
- Nikkaji
- J1.337.143A
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 86.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 706
Experimental & physicochemical properties
Drugs
Pharmaceuticals
Pharmaceuticals -> Listed in ZINC15
Solubility
Very soluble in water at pH < 5.5 (mesylate salt)
1.46e-02 g/L
Human Drugs
Breast Feeding; Lactation; Milk, Human; Antineoplastic Agents; Enzyme Inhibitors; Protein Kinase Inhibitors; Signal Transduction Inhibitors; Tyrosine Kinase Inhibitors
EMA approved medicines: Human medicine
EMA approved medicines: Human medicine
EMA approved medicines: Human medicine
Targeted therapies
Physicochemical properties
- Melting point
- 208 · 208-210°C (dec.)
- Density
- 1 · 1+-.0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Keep in dark place,Sealed in dry,Store in freezer, under -20°C
- solubility
- DMSO (Slightly, Heated), Methanol (Slightly, Heated)
- form
- Solid
- pka
- 1 · pKa1 8.07; pKa2 3.73; pKa3 2.56; pKa4 1.52(at 25℃)
- color
- White to Pale Beige
- Merck
- 14 · 14,4902
- InChIKey
- KTUFNOKKBVMGRW-UHFFFAOYSA-N
- SMILES
- C(NC1=CC=C(C)C(NC2=NC=CC(C3=CC=CN=C3)=N2)=C1)(=O)C1=CC=C(CN2CCN(C)CC2)C=C1
- CAS DataBase Reference
- 152459 · 152459-95-5(CAS DataBase Reference)
- FDA UNII
- 8 M8G5HI · BKJ8M8G5HI
- ATC code
- 1 EA01 · L01EA01
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Protein binding
- 95 % · 95%
- Excreted unchanged in urine
- 5 % · 5%
- Biological half-life
- 18 · 18 / Unknown
- Symbol(GHS)
- 7 · GHS07,GHS08
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335-H361fd
- Precautionary statements
- 261 · P261-P271-P280
- Safety Statements
- 24 · 24/25
- WGK Germany
- 3 · WGK 3
- RTECS
- 5585673 · CV5585673
- HS Code
- 29339900 · 29339900
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 2 Lact.Muta · Carc. 2Lact.Muta. 2Repr. 1B
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Danger
H315 (18.2%): Causes skin irritation [Warning Skin corrosion/irritation]
P203, P260, P263, P264, P264+P265, P270, P280, P302+P352, P305+P351+P338, P318, P321, P332+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 11 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Toxicology
Hepatotoxicity
Imatinib therapy is associated with three forms of acute liver injury: transient and usually asymptomatic elevations in serum enzymes during treatment, clinically apparent acute hepatitis, and reactivation of an underlying chronic hepatitis B.
Drug Induced Liver Injury
Drug-Induced Liver Injury Severity and Toxicity (DILIst)
imatinib
DILI Positive
Oral
DOI:10.1016/j.drudis.2019.09.022
Safety data
- wgk
- WGK 3
- rtecs
- CV5585673
- hs_code
- 29339900
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS08
- safety_code
- 24/25
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H315-H319-H335-H361fd
- REACH Registrations
- Active
- Hazard Classifications
- Carc. 2Lact.Muta. 2Repr. 1B
- Precautionary statements
- P261-P271-P280
Chemistry & industry
Pharmacology
ATC Code
L01XE01
L - Antineoplastic and immunomodulating agents
QL - Antineoplastic and immunomodulating agents
L01EA01
Pharmacodynamics
Imatinib is a 2-phenylaminopyrimidine derivative neoplastic agent that belongs to the class of tyrosine kinase inhibitors. Although imatinib inhibits a number of tyrosine kinases, it is quite selective toward the BCR-ABL fusion protein that is present in various cancers. BCR-ABL pathway controls many downstream pathways that are heavily implicated in neoplastic growth such as the Ras/MapK pathway (cellular proliferation), Src/Pax/Fak/Rac pathway (cellular motility), and PI/PI3K/AKT/BCL-2 pathway (apoptosis pathway). Therefore, the BCR-ABL pathway is an attractive target for cancer treatment. Although normal cells also depend on these pathways for growth, these cells tend to have redundant tyrosine kinases to continually function in spite of ABL inhibition from imatinib. Cancer cells, on the other hand, can have a dependence on BCR-ABL, thus more heavily impacted by imatinib.
Mechanism of Action
Imatinib mesylate is a protein-tyrosine kinase inhibitor that inhibits the BCR-ABL tyrosine kinase, the constitutively active tyrosine kinase created by the Philadelphia chromosome abnormality in CML.Although the function of normal BCR is still unclear, ABL activation is overexpressed in various tumors and is heavily implicated in cancer cells growth and survival. Imatinib inhibits the BCR-ABL protein by binding to the ATP pocket in the active site, thus preventing downstream phosphorylation of target protein. Imatinib is also an inhibitor of the receptor tyrosine kinases for platelet-derived growth factor (PDGF) and stem cell factor (SCF), c-Kit, and inhibits PDGF- and SCF-mediated cellular events. In vitro, imatinib inhibits proliferation and induces apoptosis in GIST cells, which express an activating c-Kit mutation.
Metabolism/Metabolites
CYP3A4 is the major enzyme responsible for the metabolism of imatinib. Other cytochrome P450 enzymes, such as CYP1A2, CYP2D6, CYP2C9, and CYP2C19, play a minor role in its metabolism. The main circulating active metabolite in humans is the N-demethylated piperazine derivative, formed predominantly by CYP3A4. It shows in vitro potency similar to the parent imatinib.
Imatinib has known human metabolites that include N-desmethylimatinib.
FDA Pharmacological Classification
BKJ8M8G5HI
IMATINIB
Established Pharmacologic Class [EPC] - Kinase Inhibitor
Mechanisms of Action [MoA] - Bcr-Abl Tyrosine Kinase Inhibitors
Mechanisms of Action [MoA] - Cytochrome P450 3A4 Inhibitors
Mechanisms of Action [MoA] - Cytochrome P450 2D6 Inhibitors
MeSH Pharmacological Classification
Substances that inhibit or prevent the proliferation of NEOPLASMS.
Protein kinase inhibitors that inhibit TYROSINE PROTEIN KINASES.
Absorption, Distribution and Excretion
Imatinib is well absorbed after oral administration with Cmax achieved within 2-4 hours post-dose. Mean absolute bioavailability is 98%. Mean imatinib AUC increases proportionally with increasing doses ranging from 25 mg to 1,000 mg. There is no significant change in the pharmacokinetics of imatinib on repeated dosing, and accumulation is 1.5- to 2.5-fold at a steady state when Gleevec is dosed once daily.
Imatinib elimination is predominately in the feces, mostly as metabolites. Based on the recovery of compound(s) after an oral 14C-labeled dose of imatinib, approximately 81% of the dose was eliminated within 7 days, in feces (68% of dose) and urine (13% of dose). Unchanged imatinib accounted for 25% of the dose (5% urine, 20% feces), the remainder being metabolites.
Population pharmacokinetics in adult CML patients estimated the steady-state volume of distribution of imatinib to be 295.0 ± 62.5 L.At a dose of 340 mg/m<sup>2</sup>, the volume of distribution of imatinib in pediatric patients was calculated to be 167 ± 84 L.
Typically, clearance of imatinib in a 50-year-old patient weighing 50 kg is expected to be 8 L/h, while for a 50-year-old patient weighing 100 kg the clearance will increase to 14 L/h. The inter-patient variability of 40% in clearance does not warrant initial dose adjustment based on body weight and/or age but indicates the need for close monitoring for treatment-related toxicities.
Uses & manufacturing
Applications
UsesImatinib can be used for the treatment of the chronic myelogenous leukemia (abbreviated CML) of positive symptoms of Philadelphia chromosome (Ber-Abl). It is suitable for being applied to adult patients in acute transformation phase, accelerated phase, and chronic phase with treatment failure with interferon.
UsesImatinib Mesylate is orally bioavailability mesylate salt of Imatinib, which is a multi-target inhibitor of v-Abl, c-Kit and PDGFR with IC50 of 0.6 μM, 0.1 μM and 0.1 μM, respectively. Imatinib also known as Gleevec, Glivec, CGP-57148B, STI-571 & Imatinib
Usesantineoplastic
UsesImatinib impurity.
Usesatypical antipsychotic
UsesTargeting constitutive BCR::ABL1 kinase activity with tyrosine kinase inhibitors (TKIs), beginning with imatinib, has transformed CML management and substantially improved long-term survival.[2]
General Descriptionnon-receptor tyrosine kinase|Treatment: CML, ALL, GISTOral bioavailability = 98% Elimination half-life = 20 h Protein binding = 95%
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
Additional notes
DefinitionChEBI: Imatinib is a benzamide obtained by formal condensation of the carboxy group of 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid with the primary aromatic amino group of 4-methyl-N(3)-[4-(pyridin-3-yl)pyrimidin-2-yl]benzene-1,3-diamine. Used (as its mesylate salt) for treatment of chronic myelogenous leukemia and gastrointestinal stromal tumours. It has a role as an apoptosis inducer, a tyrosine kinase inhibitor and an antineoplastic agent. It is a N-methylpiperazine, a member of pyridines, a member of benzamides, an aromatic amine and a member of pyrimidines. It is functionally related to a benzamide.
Related reactions
Linked notes
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