General Information of the Compound
Compound ID
CP0451949
Compound Name
(7E)-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-[2-(methanesulfonamido)acetyl]-N-[(1R)-1-pyridin-2-ylethyl]-4,6-dihydropyrazolo[4,3-c]pyridine-3-carboxamide
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Structure
Formula
C30H28ClFN6O4S
Molecular Weight
623.11
Canonical SMILES
C[C@@H](NC(=O)c1nn(c2c1CN(C\C2=C/c1ccc(F)cc1)C(=O)CNS(C)(=O)=O)-c1ccc(Cl)cc1)c1ccccn1
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InChI
InChI=1S/C30H28ClFN6O4S/c1-19(26-5-3-4-14-33-26)35-30(40)28-25-18-37(27(39)16-34-43(2,41)42)17-21(15-20-6-10-23(32)11-7-20)29(25)38(36-28)24-12-8-22(31)9-13-24/h3-15,19,34H,16-18H2,1-2H3,(H,35,40)/b21-15+/t19-/m1/s1
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InChIKey
ZBAGVNLOHADOLK-DDNKWHRWSA-N
Physicochemical Property
logP
3.9828
Rotatable Bonds
8
Heavy Atom Count
43
Polar Areas
126.29
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
43

"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: 134135465
ChEMBL ID
CHEMBL3906628
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 = 30 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