General Information of the Compound
Compound ID
CP0567606
Compound Name
4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]benzoic acid
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Structure
Formula
C27H29NO5
Molecular Weight
447.531
Canonical SMILES
COc1cc(cc(OC)c1C)C(=O)N(CCCc1ccccc1)Cc1ccc(cc1)C(O)=O
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InChI
InChI=1S/C27H29NO5/c1-19-24(32-2)16-23(17-25(19)33-3)26(29)28(15-7-10-20-8-5-4-6-9-20)18-21-11-13-22(14-12-21)27(30)31/h4-6,8-9,11-14,16-17H,7,10,15,18H2,1-3H3,(H,30,31)
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InChIKey
FUGVFRBSJDQBGV-UHFFFAOYSA-N
Physicochemical Property
logP
4.98562
Rotatable Bonds
10
Heavy Atom Count
33
Polar Areas
76.07
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
33

"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: 66774140
ChEMBL ID
CHEMBL3905099
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 > 1000 nM
   TI
   LI
   LO
   TS