Pexacerfont

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Basic information

CAS: 459856-18-9
Standard SMILES: CC[C@@H](C)Nc1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn12
InChIKey: LBWQSAZEYIZZCE-SNVBAGLBSA-N
Molecular formula: C18H24N6O
Average molar mass: 340.4 g/mol
Monoisotopic mass: 340.20115941

Overview

Pexacerfont is a pyrazolopyridine.

Names & identifiers

Preferred name: Pexacerfont
IUPAC: N-[(2R)-butan-2-yl]-8-(6-methoxy-2-methyl-3-pyridinyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine
English name: Pexacerfont
Molecular formula: C18H24N6O
Molecular weight: 340.42

Names & synonyms

PEXACERFONT459856-18-9BMS-562086LF1VBG4ZUKDpc-a69448DTXSID60196675BMS562086N-[(2R)-butan-2-yl]-8-(6-methoxy-2-methylpyridin-3-yl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amineN-((2R)-BUTAN-2-YL)-8-(6-METHOXY-2-METHYLPYRIDIN-3-YL)-2,7-DIMETHYLPYRAZOLO(1,5-A)(1,3,5)TRIAZIN-4-AMINEpexacerfontumRefChem:928912DTXCID00119166

Show more names

Pexacerfont/BMS-562086Pexacerfont, 10 mM in DMSO8-(6-Methoxy-2-methyl-3-pyridinyl)-2,7-dimethyl-N-[(1R)-1-methylpropyl]pyrazolo[1,5-a]-1,3,5-triazin-4-aminePyrazolo[1,5-a]-1,3,5-triazin-4-amine, 8-(6-methoxy-2-methyl-3-pyridinyl)-2,7-dimethyl-N-[(1R)-1-methylpropyl]-

CRF1 ANTAGONISTPexacerfont [USAN:INN]N-((R)-sec-butyl)-8-(6-methoxy-2-methylpyridin-3-yl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-aminePEXACERFONT [INN]BMS 562086EX-A3079ZB1563AKOS040742389

Database identifiers

CAS: 459856-18-9
PubChem CID: 9884366
DTXSID: DTXSID60196675
ChEMBL: CHEMBL482950
ChEBI: CHEBI:177416
UNII: LF1VBG4ZUK
Nikkaji: J3.141.964F

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 77.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 5
Heavy atoms: 25
Formal charge: 0
Complexity: 438

Experimental & physicochemical properties

DrugsPharmaceuticals -> Listed in ZINC15

Physicochemical properties

Melting point: 118 ℃ · 118℃
Density: 1.24 · 1.24
storage temp.: 2 · 2-8°C(protect from light)
solubility: 30 mg/ml; · DMSO: 30 mg/ml; Ethanol: 30 mg/ml
form: A crystalline solid
pka: 2.08 · 2.08±0.12(Predicted)
color: White to off-white
FDA UNII: 1 VBG4ZUK · LF1VBG4ZUK
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338

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

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P280-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Applications

UsesPexacerfont is a selective corticotropin-releasing factor (CRF1) receptor antagonist with IC50 of 6.1±0.6 nM for human CRF1 receptor.

Additional notes

DefinitionChEBI: Pexacerfont is a pyrazolopyridine.

Related reactions

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Compound notes

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