General Information of the Compound
Compound ID
CP0307955
Compound Name
3-(3-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)pyrazole-4-carboxamide
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Structure
Formula
C30H32N4O6S
Molecular Weight
576.675
Canonical SMILES
COc1cccc(Cn2cc(C(=O)Nc3ccc(C)c(c3)S(=O)(=O)N3CCOCC3)c(n2)-c2cccc(OC)c2)c1
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InChI
InChI=1S/C30H32N4O6S/c1-21-10-11-24(18-28(21)41(36,37)34-12-14-40-15-13-34)31-30(35)27-20-33(19-22-6-4-8-25(16-22)38-2)32-29(27)23-7-5-9-26(17-23)39-3/h4-11,16-18,20H,12-15,19H2,1-3H3,(H,31,35)
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InChIKey
XXNVDPKYCNQNMD-UHFFFAOYSA-N
Physicochemical Property
logP
4.19722
Rotatable Bonds
9
Heavy Atom Count
41
Polar Areas
111.99
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
41

"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: 90656812
ChEMBL ID
CHEMBL3264649
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: PT01286, Bile acid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 1240 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 42.8 nM