General Information of the Compound
Compound ID
CP0539415
Compound Name
(+/-)-N-(1-benzyl-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-phenylacetamide
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Structure
Formula
C25H26N2O
Molecular Weight
370.496
Canonical SMILES
CC1CC(N(C(C)=O)c2ccccc2)c2ccccc2N1Cc1ccccc1
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InChI
InChI=1S/C25H26N2O/c1-19-17-25(27(20(2)28)22-13-7-4-8-14-22)23-15-9-10-16-24(23)26(19)18-21-11-5-3-6-12-21/h3-16,19,25H,17-18H2,1-2H3
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InChIKey
UNRZIQVDVVUGOC-UHFFFAOYSA-N
Physicochemical Property
logP
5.5796
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: 22935741
ChEMBL ID
CHEMBL1079653
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 = 200 nM
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