General Information of the Compound
Compound ID
CP0406850
Compound Name
US9145419, 11
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Structure
Formula
C18H13ClN4
Molecular Weight
320.783
Canonical SMILES
Cc1ccncc1-c1ccnn2c(cnc12)-c1cccc(Cl)c1
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InChI
InChI=1S/C18H13ClN4/c1-12-5-7-20-10-16(12)15-6-8-22-23-17(11-21-18(15)23)13-3-2-4-14(19)9-13/h2-11H,1H3
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InChIKey
IXTAQBDPEKUNJH-UHFFFAOYSA-N
Physicochemical Property
logP
4.42012
Rotatable Bonds
2
Heavy Atom Count
23
Polar Areas
43.08
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
23

"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: 54589081
SID: 131338768
ChEMBL ID
CHEMBL3908531
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 = 97 nM
   TI
   LI
   LO
   TS