General Information of the Compound
Compound ID
CP0035677
Compound Name
Pyrazolo[1,5-a]-1,3,5-triazine, 13-15
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Synonyms
459856-18-9
BDBM29490
BMS 562086
BMS-562086
BMS562086;BMS 562086;BMS-562086
CHEMBL482950
CRF1 ANTAGONIST
CS-6630
D10022
DB12572
DTXSID60196675
HY-12127
LF1VBG4ZUK
PEXACERFONT
Pexacerfont
Pexacerfont (USAN/INN)
Pexacerfont [USAN:INN]
Pyrazolo(1,5-a)-1,3,5-triazin-4-amine, 8-(6-methoxy-2-methyl-3-pyridinyl)-2,7-dimethyl-N-((1R)-1-methylpropyl)-
Pyrazolo[1,5-a]-1,3,5-triazine, 13-15
SCHEMBL5235999
UNII-LF1VBG4ZUK
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Structure
Formula
C18H24N6O
Molecular Weight
340.431
Canonical SMILES
CC[C@@H](C)Nc1nc(C)nc2c(c(C)nn12)-c1ccc(OC)nc1C
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InChI
InChI=1S/C18H24N6O/c1-7-10(2)19-18-22-13(5)21-17-16(12(4)23-24(17)18)14-8-9-15(25-6)20-11(14)3/h8-10H,7H2,1-6H3,(H,19,21,22)/t10-/m1/s1
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InChIKey
LBWQSAZEYIZZCE-SNVBAGLBSA-N
CAS
459856-18-9
Physicochemical Property
logP
3.33056
Rotatable Bonds
5
Heavy Atom Count
25
Polar Areas
77.23
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
25

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 9884366
SID: 14895797
ChEMBL ID
CHEMBL482950
DrugBank ID
DB12572
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT03947, Corticotropin-releasing factor receptor 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000016 IMR-32
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 6.1 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01588, Corticotropin-releasing factor receptor 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  2
1
IC50 = 340 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 > 10000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 6.1 nM
Clinical Information about the Compound
Drug 1 ( Pexacerfont )
Drug Name Pexacerfont
Company Bristol-Myers Squibb
Indication
Anxiety disorder
Phase 2/3
Target(s)
Corticotropin-releasing factor receptor 1 (CRHR1)
 Target Info 
Antagonist