General Information of the Compound
Compound ID
CP0459450
Compound Name
4-(4-methylpyridin-3-yl)-1-pyridin-2-ylbenzimidazole
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Structure
Formula
C18H14N4
Molecular Weight
286.338
Canonical SMILES
Cc1ccncc1-c1cccc2n(cnc12)-c1ccccn1
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InChI
InChI=1S/C18H14N4/c1-13-8-10-19-11-15(13)14-5-4-6-16-18(14)21-12-22(16)17-7-2-3-9-20-17/h2-12H,1H3
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InChIKey
WDKLQTCTEXQEBO-UHFFFAOYSA-N
Physicochemical Property
logP
3.79092
Rotatable Bonds
2
Heavy Atom Count
22
Polar Areas
43.6
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
22

"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: 56953606
SID: 135665801
ChEMBL ID
CHEMBL2147034
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 = 5.8 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 6 nM
   TI
   LI
   LO
   TS