Imatinib

HCID 5291CAS 152459-95-5

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

Imatinib152459-95-5N-(4-Methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)-4-((4-methylpiperazin-1-yl)methyl)benzamideGlamoxBKJ8M8G5HI4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]benzamideNSC-743414NSC-759854N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamideDTXSID3037125CHEBI:45783Benzamide, 4-((4-methyl)-1-piperazinyl)methyl)-N-(4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)phenyl)-
Show more names
Imatinib Mesilatematinib4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDElmatinibIMATINIB-D3IMA-3VeenatST-1571CS-1955
alpha-(4-methyl-1-piperazinyl)-3'-((4-(3-pyridyl)-2-pyrimidinyl)amino)-p-toluidideImatinibum4-((4-Methyl-1-piperazinyl)methyl)-N-(4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)phenyl)benzamideRefChem:76DTXCID1017125L01XE01Imatinib (STI571)Imatinib free base

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

Experimental & physicochemical properties

Drugs · 2 items

Pharmaceuticals

Pharmaceuticals -> Listed in ZINC15

LogP3
Solubility · 2 items

Very soluble in water at pH < 5.5 (mesylate salt)

1.46e-02 g/L

Human Drugs · 5 items

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

Melting Point226 °C (mesylate salt)
Physical DescriptionSolid

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℃)

Safety & regulation

GHS classification

GHS Classification · 4 items

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

Regulatory InformationStatus: Active Update: 19-05-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/18975
Hazard Classes and CategoriesSkin Irrit. 2 (18.2%)

Toxicology

Hepatotoxicity · 1 item

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.

Adverse EffectsClinically Significant Warnings and Precautions
Toxicity Summary* Treatment with imatinib is associated with hematologic toxicity (anemia, neutropenia, and thrombocytopenia)
Drug Induced Liver Injury · 5 items

Drug-Induced Liver Injury Severity and Toxicity (DILIst)

imatinib

DILI Positive

Oral

DOI:10.1016/j.drudis.2019.09.022

Effects During Pregnancy and Lactation◉ Summary of Use during Lactation

Safety data

wgk
WGK 3
rtecs
CV5585673
hs_code
29339900
Signal word
Warning
Symbol(GHS)
GHS07,GHS08
safety_code
24/25

Chemistry & industry

Pharmacology

ATC Code · 4 items

L01XE01

L - Antineoplastic and immunomodulating agents

QL - Antineoplastic and immunomodulating agents

L01EA01

Protein BindingAt clinically relevant concentrations of imatinib, binding to plasma proteins in in vitro experiments is approximately 95%, mostly to albumin and α1-acid glycoprotein.
Pharmacodynamics · 1 item

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 · 1 item

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.

Biological Half-LifeFollowing oral administration in healthy volunteers, the elimination half-lives of imatinib and its major active metabolite, the N-desmethyl derivative (CGP74588), are approximately 18 and 40 hours, respectively.
Metabolism/Metabolites · 2 items

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.

Uses & manufacturing

UsesUse (kg; approx.) in Germany (2009): >1000
Applications · 7 items

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%

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
Additional notes · 1 item

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

90 records

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