General Information of the Compound
Compound ID
CP0475838
Compound Name
(7E)-1-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-N-[(1R)-1-phenylethyl]-5-(1H-1,2,4-triazole-5-carbonyl)-4,6-dihydropyrazolo[4,3-c]pyridine-3-carboxamide
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Structure
Formula
C31H25Cl2N7O2
Molecular Weight
598.494
Canonical SMILES
C[C@@H](NC(=O)c1nn(c2c1CN(C\C2=C/c1ccc(Cl)cc1)C(=O)c1nc[nH]n1)-c1ccc(Cl)cc1)c1ccccc1
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InChI
InChI=1S/C31H25Cl2N7O2/c1-19(21-5-3-2-4-6-21)36-30(41)27-26-17-39(31(42)29-34-18-35-37-29)16-22(15-20-7-9-23(32)10-8-20)28(26)40(38-27)25-13-11-24(33)12-14-25/h2-15,18-19H,16-17H2,1H3,(H,36,41)(H,34,35,37)/b22-15+/t19-/m1/s1
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InChIKey
ODZRGLSWNBPCCB-QTCOBDOFSA-N
Physicochemical Property
logP
5.9848
Rotatable Bonds
6
Heavy Atom Count
42
Polar Areas
108.8
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
42

"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: 134142675
ChEMBL ID
CHEMBL3915676
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: PT01298, Cannabinoid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 17 nM
   TI
   LI
   LO
   TS
Protein ID: PT00834, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 > 10000 nM
   TI
   LI
   LO
   TS