General Information of the Compound
Compound ID
CP0471527
Compound Name
(+/-)-(4-(ethyl(phenyl)amino)-2-methyl-3,4-dihydroquinolin-1(2H)-yl)(phenyl)methanone
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Structure
Formula
C25H26N2O
Molecular Weight
370.496
Canonical SMILES
CCN(C1CC(C)N(C(=O)c2ccccc2)c2ccccc12)c1ccccc1
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InChI
InChI=1S/C25H26N2O/c1-3-26(21-14-8-5-9-15-21)24-18-19(2)27(23-17-11-10-16-22(23)24)25(28)20-12-6-4-7-13-20/h4-17,19,24H,3,18H2,1-2H3
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InChIKey
RZKSCIPGCFHGQH-UHFFFAOYSA-N
Physicochemical Property
logP
5.6932
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
23.55
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
28

"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: 46878981
ChEMBL ID
CHEMBL1079831
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 = 3170 nM
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