General Information of the Compound
Compound ID
CP0445696
Compound Name
2-[4-[[(3,4-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
    Show/Hide
Structure
Formula
C32H31NO5
Molecular Weight
509.602
Canonical SMILES
COc1ccc(cc1OC)C(=O)N(CCCc1ccccc1)Cc1ccc(cc1)-c1ccccc1C(O)=O
    Show/Hide
InChI
InChI=1S/C32H31NO5/c1-37-29-19-18-26(21-30(29)38-2)31(34)33(20-8-11-23-9-4-3-5-10-23)22-24-14-16-25(17-15-24)27-12-6-7-13-28(27)32(35)36/h3-7,9-10,12-19,21H,8,11,20,22H2,1-2H3,(H,35,36)
    Show/Hide
InChIKey
DDEOBBIJYKLCBQ-UHFFFAOYSA-N
Physicochemical Property
logP
6.3442
Rotatable Bonds
11
Heavy Atom Count
38
Polar Areas
76.07
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 66774362
ChEMBL ID
CHEMBL3979511
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 = 3700 nM
   TI
   LI
   LO
   TS