General Information of the Compound
Compound ID
CP0492542
Compound Name
US8969586, 124
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Structure
Formula
C24H18N2O2
Molecular Weight
366.42
Canonical SMILES
Cc1ccncc1-c1cccc2c(OCc3ccc4ccccc4c3)noc12
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InChI
InChI=1S/C24H18N2O2/c1-16-11-12-25-14-22(16)20-7-4-8-21-23(20)28-26-24(21)27-15-17-9-10-18-5-2-3-6-19(18)13-17/h2-14H,15H2,1H3
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InChIKey
XWCHYJMJXNPNRN-UHFFFAOYSA-N
Physicochemical Property
logP
5.93042
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
48.15
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
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: 89480267
ChEMBL ID
CHEMBL3696114
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 = 611 nM
   TI
   LI
   LO
   TS