General Information of the Compound
Compound ID
CP0433002
Compound Name
(7E)-7-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-5-[(2S)-2,3-dihydroxypropanoyl]-N-[(1R)-1-phenylethyl]-4,6-dihydropyrazolo[4,3-c]pyridine-3-carboxamide
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Structure
Formula
C31H27Cl3N4O4
Molecular Weight
625.94
Canonical SMILES
C[C@@H](NC(=O)c1nn(c2c1CN(C\C2=C/c1ccc(Cl)cc1)C(=O)[C@@H](O)CO)-c1ccc(Cl)cc1Cl)c1ccccc1
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InChI
InChI=1S/C31H27Cl3N4O4/c1-18(20-5-3-2-4-6-20)35-30(41)28-24-16-37(31(42)27(40)17-39)15-21(13-19-7-9-22(32)10-8-19)29(24)38(36-28)26-12-11-23(33)14-25(26)34/h2-14,18,27,39-40H,15-17H2,1H3,(H,35,41)/b21-13+/t18-,27+/m1/s1
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InChIKey
WJOMEJOSPBPKGI-YNXXKONLSA-N
Physicochemical Property
logP
5.5595
Rotatable Bonds
7
Heavy Atom Count
42
Polar Areas
107.69
Hydrogen Bond Donor Count
3
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: 134139273
ChEMBL ID
CHEMBL3921605
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 = 18 nM
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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 = 2910 nM
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