Basic information
- CAS
85532-75-8- Standard SMILES
CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1- InChIKey
RAVIZVQZGXBOQO-UHFFFAOYSA-N- Molecular formula
- C21H21ClN2O
- Average molar mass
- 352.9 g/mol
- Monoisotopic mass
- 352.134241
Overview
PK-11195 is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 1-(2-chlorophenyl)isoquinoline-3-carboxylic acid with the amino group of sec-butylmethylamine. It has a role as an antineoplastic agent. It is a member of isoquinolines, a monocarboxylic acid amide, an aromatic amide and a member of monochlorobenzenes.
Names & identifiers
- Preferred name
- 1-(2-Chlorophenyl)-N-methyl-N-(1-methylpropyl)-3-isoquinolinecarboxamide
- IUPAC
- N-butan-2-yl-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide
- English name
- 1-(2-Chlorophenyl)-N-methyl-N-(1-methylpropyl)-3-isoquinolinecarboxamide
- Molecular formula
- C21H21ClN2O
- Molecular weight
- 352.86
Names & synonyms
PK 1119585532-75-8PK111951-(2-Chlorophenyl)-N-methyl-N-(1-methylpropyl)-3-isoquinolinecarboxamidePK-11195DTXSID7041097YNF83VN1RLN-butan-2-yl-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide3-Isoquinolinecarboxamide, 1-(2-chlorophenyl)-N-methyl-N-(1-methylpropyl)-RP-52028DTXCID5021097CHEBI:73290
Show more names
pk11995PK 11195(RP 52028)PK 11195 PERIPHERAL BENZODIAZEPK11195, benzodiazepine receptor antagonist1-(2-chlorophenyl)-N-methyl-*N-(1-methylpropyl)-3chlorophenylmethyl(1-methylpropyl)isoquinolinecarboxamide1-(2-Chlorophenyl)-N-(1-methylpropyl)-3-isoquinolinecarboxamide1-(2-chlorophenyl)-n-methyl-n-(1-methylpropyl)-3-isoquinolinecarboxamidN-Methyl-N-(1-methylpropyl)-1-(2-chlorophenyl)-3-isoquinolinecarboxamide
N-sec-butyl-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamideRefChem:174644RP 52028Biomol-NT_00028785340-56-3Lopac0_000198BPBio1_001278PK11195,(R)-(-)-
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 33.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 457
Experimental & physicochemical properties
LogP4.0
Collision Cross Section185.9 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID7041097]
Physicochemical properties
- Boiling point
- 511.7 · 511.7±45.0 °C(Predicted)
- Density
- 1.179 · 1.179±0.06 g/cm3(Predicted)
- storage temp.
- Store at RT
- solubility
- Soluble in DMSO (up to 25 mg/ml) or in Ethanol (up to 15 mg/ml).
- form
- White crystalline powder.
- pka
- 1.76 · 1.76±0.50(Predicted)
- color
- White
- Stability
- 1 year · Stable for 1 year from date of purchase as supplied. Solutions in DMSO may be stored under nitrogen or argon at -20° for up to 1 month.
- InChI
- 1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- rtecs
- NW6987000
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationSubstances that inhibit or prevent the proliferation of NEOPLASMS.
Applications
DescriptionPK-11195 (85532-75-8) is a selective and potent peripheral benzodiazepine receptor, PBR (or TSPO, translocator protein) antagonist.1,2 It has been shown to chemosensitize tumor cells to a variety of chemotherapeutic agents via PBR-independent pathways.3,4 PK-11195 is also able to induce apoptosis in a variety of cell lines.5-7
UsesPK 11195 is a high affinity peripheral benzodiazepine receptor (PBR) ligand. PK 11195 has been shown to regulate protein phosphorylation in rat brain mitochondria under control of Ca2+. PK11195 promotes mitochondrial apoptosis and blocks P-glycoprotein (Pgp)-mediated drug efflux to chemosensitize cancer cells.
Suppliers29 total
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
上海优宁维生物科技股份有限公司15921930842 15921930842 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
MedBio脉铂医药021-69568360 18916172912 · [email protected]
怀化市冰峰化工有限公司0745-2866851 17711757908 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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