General Information of the Compound
Compound ID
CP0402042
Compound Name
2-[2-(1H-benzimidazol-2-yl)-6-fluorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
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Structure
Formula
C31H26FN3O3
Molecular Weight
507.565
Canonical SMILES
CCC[C@@H](NC(=O)c1ccc(c(c1)C(O)=O)-c1c(F)cccc1-c1nc2ccccc2[nH]1)c1ccccc1
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InChI
InChI=1S/C31H26FN3O3/c1-2-9-25(19-10-4-3-5-11-19)35-30(36)20-16-17-21(23(18-20)31(37)38)28-22(12-8-13-24(28)32)29-33-26-14-6-7-15-27(26)34-29/h3-8,10-18,25H,2,9H2,1H3,(H,33,34)(H,35,36)(H,37,38)/t25-/m1/s1
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InChIKey
FTOPLJXSQJRZKR-RUZDIDTESA-N
Physicochemical Property
logP
7.0054
Rotatable Bonds
8
Heavy Atom Count
38
Polar Areas
95.08
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
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: 154603359
ChEMBL ID
CHEMBL4473653
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: PT05078, Apelin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 0.51 nM
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