General Information of the Compound
Compound ID
CP0462293
Compound Name
2-chloro-5-(imidazol-1-ylmethyl)-3-thiophen-2-ylpyridine
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Structure
Formula
C13H10ClN3S
Molecular Weight
275.764
Canonical SMILES
Clc1ncc(Cn2ccnc2)cc1-c1cccs1
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InChI
InChI=1S/C13H10ClN3S/c14-13-11(12-2-1-5-18-12)6-10(7-16-13)8-17-4-3-15-9-17/h1-7,9H,8H2
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InChIKey
GHAFHJPLACVZAO-UHFFFAOYSA-N
Physicochemical Property
logP
3.7083
Rotatable Bonds
3
Heavy Atom Count
18
Polar Areas
30.71
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
18

"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: 70680997
ChEMBL ID
CHEMBL2011430
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: PT03119, Cytochrome P450 11B1, mitochondrial
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000170 V79MZ Cricetulus griseus (Chinese hamster)  1
1
IC50 = 73 nM
   TI
   LI
   LO
   TS
Protein ID: PT03120, Cytochrome P450 11B2, mitochondrial
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000170 V79MZ Cricetulus griseus (Chinese hamster)  1
1
IC50 = 416 nM
   TI
   LI
   LO
   TS