General Information of the Compound
Compound ID
CP0474513
Compound Name
(4-methoxyphenyl)((3R,4S)-3-methyl-4-(phenylamino)-3,4-dihydroquinolin-1(2H)-yl)methanone
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Structure
Formula
C24H24N2O2
Molecular Weight
372.468
Canonical SMILES
COc1ccc(cc1)C(=O)N1C[C@@H](C)[C@H](Nc2ccccc2)c2ccccc12
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InChI
InChI=1S/C24H24N2O2/c1-17-16-26(24(27)18-12-14-20(28-2)15-13-18)22-11-7-6-10-21(22)23(17)25-19-8-4-3-5-9-19/h3-15,17,23,25H,16H2,1-2H3/t17-,23+/m1/s1
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InChIKey
NBZOYKBEWQYQCV-HXOBKFHXSA-N
Physicochemical Property
logP
5.1449
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
41.57
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
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: 44562837
ChEMBL ID
CHEMBL473509
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: PT01877, P2Y purinoceptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 10000 nM
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