General Information of the Compound
Compound ID
CP0451947
Compound Name
(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1R)-1-phenylethyl]-5-[2-(tetrazol-1-yl)acetyl]-4,6-dihydropyrazolo[4,3-c]pyridine-3-carboxamide
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Structure
Formula
C31H25Cl2FN8O2
Molecular Weight
631.499
Canonical SMILES
C[C@@H](NC(=O)c1nn(c2c1CN(C\C2=C/c1ccc(F)cc1)C(=O)Cn1cnnn1)-c1ccc(Cl)cc1Cl)c1ccccc1
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InChI
InChI=1S/C31H25Cl2FN8O2/c1-19(21-5-3-2-4-6-21)36-31(44)29-25-16-40(28(43)17-41-18-35-38-39-41)15-22(13-20-7-10-24(34)11-8-20)30(25)42(37-29)27-12-9-23(32)14-26(27)33/h2-14,18-19H,15-17H2,1H3,(H,36,44)/b22-13+/t19-/m1/s1
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InChIKey
VEYGRJRSTNWDFO-PPRFWAEMSA-N
Physicochemical Property
logP
5.3787
Rotatable Bonds
7
Heavy Atom Count
44
Polar Areas
110.83
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
44

"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: 134139255
ChEMBL ID
CHEMBL3920504
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 = 8 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 = 3240 nM
   TI
   LI
   LO
   TS