General Information of the Compound
Compound ID
CP0384322
Compound Name
(+/-)-N-(1-(4-methoxybenzoyl)-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-phenylacetamide
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Structure
Formula
C26H26N2O3
Molecular Weight
414.505
Canonical SMILES
COc1ccc(cc1)C(=O)N1C(C)CC(N(C(C)=O)c2ccccc2)c2ccccc12
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InChI
InChI=1S/C26H26N2O3/c1-18-17-25(28(19(2)29)21-9-5-4-6-10-21)23-11-7-8-12-24(23)27(18)26(30)20-13-15-22(31-3)16-14-20/h4-16,18,25H,17H2,1-3H3
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InChIKey
GOLMJSAAQDYQPW-UHFFFAOYSA-N
Physicochemical Property
logP
5.2284
Rotatable Bonds
4
Heavy Atom Count
31
Polar Areas
49.85
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
31

"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: 3135989
ChEMBL ID
CHEMBL1080340
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: PT01171, Prostaglandin D2 receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 9 nM
   TI
   LI
   LO
   TS
2
IC50 = 28 nM
   TI
   LI
   LO
   TS