General Information of the Compound
Compound ID
CP0572509
Compound Name
N-methyl-2-(5,6,7-trifluoro-1H-indol-3-yl)quinoline-5-carboxamide
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Structure
Formula
C19H12F3N3O
Molecular Weight
355.319
Canonical SMILES
CNC(=O)c1cccc2nc(ccc12)-c1c[nH]c2c(F)c(F)c(F)cc12
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InChI
InChI=1S/C19H12F3N3O/c1-23-19(26)10-3-2-4-14-9(10)5-6-15(25-14)12-8-24-18-11(12)7-13(20)16(21)17(18)22/h2-8,24H,1H3,(H,23,26)
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InChIKey
YAWGMTHYGMERCM-UHFFFAOYSA-N
Physicochemical Property
logP
4.16
Rotatable Bonds
2
Heavy Atom Count
26
Polar Areas
57.78
Hydrogen Bond Donor Count
2
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: 118449732
ChEMBL ID
CHEMBL4876258
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: PT00894, Androgen receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000141 LNCaP Homo sapiens (Human)  1
1
IC50 = 110 nM
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