General Information of the Compound
Compound ID
CP0055110
Compound Name
4,4 -(1H-1,2,4-triazol-1-ylmethanediyl)dibenzonitrile
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Synonyms
1-[Bis-(4-cyanophenyl)methyl]-1,2,4-triazole
1-[bis(4-cyanophenyl)methyl]-1,2,4-triazole
4,4'-((1h-1,2,4-triazol-1-yl)methylene)dibenzonitrile
4,4'-(1H-1,2,4-Triazol-1-ylmethylene)dibenzonitrile
4,4'-(1H-1,2,4-triazol-1-yl-methylene)-bis(benzonitrile)
4,4'-(1H-1,2,4-triazol-1-ylmethanediyl)dibenzonitrile
4,4'-(1H-1,2,4-triazol-1-ylmethylene)bis-Benzonitrile Letrozole
4,4'-(1h-1,2,4-triazol-1-ylmethylene) bis-benzonitrile
4,4'-(1h-1,2,4-triazol-1-ylmethylene)bis-benzonitrile
4,4'-(1h-1,2,4-triazol-1-ylmethylene)bisbenzonitrile
4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile
CGS 20267
CGS 20267, Femara, Piroxicam, Letrozole
CGS-20267
FEM-345
Femara
Femara (TN)
Femera
Letoval
Letrozol
Letrozole
Letrozole (JAN/USP/INN)
Letrozole [USAN:INN]
Novartis Brand of Letrozole
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Structure
Formula
C17H11N5
Molecular Weight
285.31
Canonical SMILES
N#Cc1ccc(cc1)C(c1ccc(cc1)C#N)n1cncn1
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InChI
InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H
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InChIKey
HPJKCIUCZWXJDR-UHFFFAOYSA-N
CAS
112809-51-5
Physicochemical Property
logP
2.65916
Rotatable Bonds
3
Heavy Atom Count
22
Polar Areas
78.29
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
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: 3902
SID: 14799856
ChEMBL ID
CHEMBL1444
DrugBank ID
DB01006
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: PT01255, Aromatase
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000208 JEG-3
 Cell Line Info 
Homo sapiens (Human)  2
1
IC50 = 0.7 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 0.89 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000078 T-47D
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 29500 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1 nM
2 IC50 = 1.9 nM
3 IC50 = 2 nM
4 IC50 = 3.3 nM
5 IC50 = 3.4 nM
6 IC50 = 4 nM
7 IC50 = 4.2 nM
8 IC50 = 5.3 nM
9 IC50 = 6.1 nM
10 IC50 = 8 nM
11 IC50 = 9.95 nM
12 IC50 = 10 nM
13 IC50 = 26 nM
14 IC50 = 36 nM
15 IC50 = 49.5 nM
16 Ki = 0.02 nM
17 Ki = 2.2 nM
Protein ID: PT03119, Cytochrome P450 11B1, mitochondrial
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000170 V79MZ
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
IC50 = 2620 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT03120, Cytochrome P450 11B2, mitochondrial
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000170 V79MZ
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
IC50 = 1420 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Letrozole )
Drug Name Letrozole
Indication
Hormonally-responsive breast cancer
Approved
Target(s)
Aromatase (CYP19A1)
 Target Info 
Inhibitor