General Information of the Compound
Compound ID
CP0465617
Compound Name
2-[4-[4-[5,6-dichloro-4-(dimethylcarbamoyl)-2-(propan-2-ylamino)benzimidazol-1-yl]piperidin-1-yl]phenyl]-2-methylpropanoic acid
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Structure
Formula
C28H35Cl2N5O3
Molecular Weight
560.526
Canonical SMILES
CC(C)Nc1nc2c(C(=O)N(C)C)c(Cl)c(Cl)cc2n1C1CCN(CC1)c1ccc(cc1)C(C)(C)C(O)=O
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InChI
InChI=1S/C28H35Cl2N5O3/c1-16(2)31-27-32-24-21(15-20(29)23(30)22(24)25(36)33(5)6)35(27)19-11-13-34(14-12-19)18-9-7-17(8-10-18)28(3,4)26(37)38/h7-10,15-16,19H,11-14H2,1-6H3,(H,31,32)(H,37,38)
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InChIKey
IOFHOVNDVPKGMU-UHFFFAOYSA-N
Physicochemical Property
logP
6.0689
Rotatable Bonds
7
Heavy Atom Count
38
Polar Areas
90.7
Hydrogen Bond Donor Count
2
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: 71528733
SID: 163522083
ChEMBL ID
CHEMBL2323943
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: PT03081, Transient receptor potential cation channel subfamily V member 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS