General Information of the Compound
Compound ID
CP0074319
Compound Name
5-[(3-Chloro-phenyl)-imidazol-1-yl-methyl]-1H-benzoimidazole
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Synonyms
090Y06W08H
115575-11-6
17NYD2210B
1H-Benzimidazole, 5-((3-chlorophenyl)-1H-imidazol-1-ylmethyl)-
6-((3-chlorophenyl)(1H-imidazol-1-yl)methyl)-1H-benzo[d]imidazole
AC1L1TNN
AC1Q3M3B
CHEMBL389433
DTXSID9048277
GTPL5210
LIAROZOLE
LIAROZOLE FUMARATE
Liarozol
Liarozol [INN-Spanish]
Liarozole
Liarozole [INN:BAN]
Liarozole, (+)-
Liarozole, (-)-
Liarozolum
Liarozolum [INN-Latin]
Liazal
NCGC00181034-01
R 085246
R 61405
R 75251
R-085246
R-61405
R-75251
R085246
SCHEMBL15944205
SCHEMBL18597
UNII-090Y06W08H
UNII-17NYD2210B
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Structure
Formula
C17H13ClN4
Molecular Weight
308.772
Canonical SMILES
Clc1cccc(c1)C(c1ccc2nc[nH]c2c1)n1ccnc1
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InChI
InChI=1S/C17H13ClN4/c18-14-3-1-2-12(8-14)17(22-7-6-19-11-22)13-4-5-15-16(9-13)21-10-20-15/h1-11,17H,(H,20,21)
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InChIKey
UGFHIPBXIWJXNA-UHFFFAOYSA-N
CAS
115575-11-6
Physicochemical Property
logP
4.0505
Rotatable Bonds
3
Heavy Atom Count
22
Polar Areas
46.5
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
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: 60652
SID: 12014222
ChEMBL ID
CHEMBL389433
DrugBank ID
DB13066
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: PT02999, Cytochrome P450 26A1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000018 HL-60
 Cell Line Info 
Homo sapiens (Human)  2
1
IC50 = 890 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 2450 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 1900 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000083 MCF-7
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 7000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 540 nM
2 IC50 = 6000 nM
Protein ID: PT06165, Cytochrome P450 26B1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 18 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( LIAROZOLE )
Drug Name LIAROZOLE
Indication
Dermatological disease
Phase 2/3
Target(s)
Cytochrome P450 26 (CYP26A1)
 Target Info 
Inhibitor
Aromatase (CYP19A1)
 Target Info 
Inhibitor