General Information of the Compound
Compound ID
CP0372032
Compound Name
4-((1H-1,2,4-Triazol-1-yl)methyl)-5-(4-bromophenyl)-1-(2-chlorophenyl)-N-(1-(4-chlorophenyl)cyclopropyl)-1H-pyrazole-3-carboxamide
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Structure
Formula
C28H21BrCl2N6O
Molecular Weight
608.327
Canonical SMILES
Clc1ccc(cc1)C1(CC1)NC(=O)c1nn(c(c1Cn1cncn1)-c1ccc(Br)cc1)-c1ccccc1Cl
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InChI
InChI=1S/C28H21BrCl2N6O/c29-20-9-5-18(6-10-20)26-22(15-36-17-32-16-33-36)25(35-37(26)24-4-2-1-3-23(24)31)27(38)34-28(13-14-28)19-7-11-21(30)12-8-19/h1-12,16-17H,13-15H2,(H,34,38)
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InChIKey
LLNDRRLKXBGLNH-UHFFFAOYSA-N
Physicochemical Property
logP
6.6675
Rotatable Bonds
7
Heavy Atom Count
38
Polar Areas
77.63
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
38

"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: 46230870
ChEMBL ID
CHEMBL603875
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: PT00834, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 2570 nM
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