General Information of the Compound
Compound ID
CP0530978
Compound Name
2-[4-[[(3-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
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Structure
Formula
C31H29NO3
Molecular Weight
463.577
Canonical SMILES
Cc1cccc(c1)C(=O)N(CCCc1ccccc1)Cc1ccc(cc1)-c1ccccc1C(O)=O
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InChI
InChI=1S/C31H29NO3/c1-23-9-7-13-27(21-23)30(33)32(20-8-12-24-10-3-2-4-11-24)22-25-16-18-26(19-17-25)28-14-5-6-15-29(28)31(34)35/h2-7,9-11,13-19,21H,8,12,20,22H2,1H3,(H,34,35)
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InChIKey
GZEZXYMPLXUASP-UHFFFAOYSA-N
Physicochemical Property
logP
6.63542
Rotatable Bonds
9
Heavy Atom Count
35
Polar Areas
57.61
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
35

"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: 23080067
ChEMBL ID
CHEMBL3902849
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: PT03925, Lysophosphatidic acid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 1700 nM
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