General Information of the Compound
Compound ID
CP0395993
Compound Name
4-{[(4-bromophenyl)methyl](4H-1,2,4-triazol-4-yl)amino}benzonitrile
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Synonyms
148869-05-0
4-[(4-bromophenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile
4-[N-(4-bromobenzyl)-N-(4-cyanophenyl)amino]-4H-1,2,4-triazole
4-[[(4-BROMOPHENYL)METHYL]-4H-1,2,4-TRIAZOL-4-YLAMINO]BENZONITRILE
AC1L430I
ACMC-20n5jr
AKOS024457519
B5405
BDBM10016
Benzonitrile, 4-(((4-bromophenyl
Benzonitrile,4-[[(4-bromophenyl)methyl]-4H-1,2,4-triazol-4-ylamino]-
CHEMBL108425
CTK4C5946
DTXSID50164121
GGPPBTSXFROGAE-UHFFFAOYSA-N
MolPort-023-276-728
SCHEMBL544997
YM 511
YM-511
YM511
YM511 (pharmaceutical)
ZINC598425
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Structure
Formula
C16H12BrN5
Molecular Weight
354.211
Canonical SMILES
Brc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1
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InChI
InChI=1S/C16H12BrN5/c17-15-5-1-14(2-6-15)10-22(21-11-19-20-12-21)16-7-3-13(9-18)4-8-16/h1-8,11-12H,10H2
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InChIKey
GGPPBTSXFROGAE-UHFFFAOYSA-N
CAS
148869-05-0
Physicochemical Property
logP
3.38218
Rotatable Bonds
4
Heavy Atom Count
22
Polar Areas
57.74
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: 177865
SID: 12014778
ChEMBL ID
CHEMBL108425
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)  1
1
IC50 = 0.5 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( YM-511 )
Drug Name YM-511
Indication
Breast cancer
Discontinued in Phase 2
Target(s)
Aromatase (CYP19A1)
 Target Info 
Inhibitor