General Information of the Compound
Compound ID
CP0575908
Compound Name
US9266880, 2
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Structure
Formula
C15H10FN5
Molecular Weight
279.278
Canonical SMILES
Fc1ccc(cc1)-n1ncc2c(ccnc12)-n1ccnc1
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InChI
InChI=1S/C15H10FN5/c16-11-1-3-12(4-2-11)21-15-13(9-19-21)14(5-6-18-15)20-8-7-17-10-20/h1-10H
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InChIKey
DRIBAWGOMJCECY-UHFFFAOYSA-N
Physicochemical Property
logP
2.7453
Rotatable Bonds
2
Heavy Atom Count
21
Polar Areas
48.53
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
21

"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: 68027551
ChEMBL ID
CHEMBL3962764
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 = 640 nM
   TI
   LI
   LO
   TS