iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2131

Identifiers

  • Canonical SMILES: 
    Cc1cc(-c2ccccc2)n2nc(N)nc2n1
  • IUPAC name: 
    5-methyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
  • InChi: 
    InChI=1S/C12H11N5/c1-8-7-10(9-5-3-2-4-6-9)17-12(14-8)15-11(13)16-17/h2-7H,1H3,(H2,13,16)
  • InChiKey: 
    ZCOHGHCESYZASH-UHFFFAOYSA-N

External links


975713
CHEMBL1421650
25O

External search

Bibliography (1)

Publication Name
Vidler Lewis R., Filippakopoulos Panagis, Fedorov Oleg, Picaud Sarah, Martin Sarah, Tomsett Michael, Woodward Hannah, Brown Nathan, Knapp Stefan, Hoelder Swen. . Discovery of Novel Small-Molecule Inhibitors of BRD4 Using Structure-Based Virtual Screening Journal of Medicinal Chemistry. Compound 4

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
0 0 0 0

Targets

PPI family Best activity Diseases MMoA
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 225.10 g/mol
HBA 5
HBD 2
HBA + HBD 7
AlogP 1.76
TPSA 69.10
RB 1
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
Ta Structure Name Drugbank ID
0.5693 1-methyl-3-naphthalen-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine DB08300
0.5528 TRIAZOLOPYRIMIDINE DB04669
0.5510 1-Tert-Butyl-3-(4-Chloro-Phenyl)-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine DB03023
0.5379 1-Ter-Butyl-3-P-Tolyl-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine DB01809
0.5231 Trapidil DB09283
0.5180 N-anthracen-2-yl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine DB08006
0.5166 3-(4-Amino-1-Tert-Butyl-1h-Pyrazolo[3,4-D]Pyrimidin-3-Yl)Phenol DB04463
0.5166 3-[4-AMINO-1-(1-METHYLETHYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL]PHENOL DB07335
0.5102 5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine DB08008
0.4938 N7-BUTYL-N2-(5-CHLORO-2-METHYLPHENYL)-5-METHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2,7-DIAMINE DB07128
0.4937 1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine DB08054
0.4795 DSM-265 DB12397
0.4785 Filgotinib DB14845
0.4737 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08534
0.4727 Zaleplon DB00962