General Information of the Compound
Compound ID
CP0468225
Compound Name
US8969586, 30
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Structure
Formula
C15H11ClN2O
Molecular Weight
270.719
Canonical SMILES
Clc1ccncc1-c1cccc2c(noc12)C1CC1
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InChI
InChI=1S/C15H11ClN2O/c16-13-6-7-17-8-12(13)10-2-1-3-11-14(9-4-5-9)18-19-15(10)11/h1-3,6-9H,4-5H2
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InChIKey
AJEBYUYHGWMWMZ-UHFFFAOYSA-N
Physicochemical Property
logP
4.4206
Rotatable Bonds
2
Heavy Atom Count
19
Polar Areas
38.92
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
19

"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: 71544320
SID: 163543098
ChEMBL ID
CHEMBL3696104
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: PT01584, Steroid 17-alpha-hydroxylase/17,20 lyase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000541 HEK-2 Homo sapiens (Human)  1
1
IC50 = 48 nM
   TI
   LI
   LO
   TS