General Information of the Compound
Compound ID
CP0868052
Compound Name
(+/-)-(2-methyl-4-(phenylamino)-3,4-dihydroquinolin-1(2H)-yl)(phenyl)methanone
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Structure
Formula
C23H22N2O
Molecular Weight
342.442
Canonical SMILES
CC1CC(Nc2ccccc2)c2ccccc2N1C(=O)c1ccccc1
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InChI
InChI=1S/C23H22N2O/c1-17-16-21(24-19-12-6-3-7-13-19)20-14-8-9-15-22(20)25(17)23(26)18-10-4-2-5-11-18/h2-15,17,21,24H,16H2,1H3
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InChIKey
RNXXIKOZHJKKPF-UHFFFAOYSA-N
Physicochemical Property
logP
5.2788
Rotatable Bonds
3
Heavy Atom Count
26
Polar Areas
32.34
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
26

"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: 570211
ChEMBL ID
CHEMBL1079830
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)  1
1
IC50 > 50000 nM
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