iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2378

Identifiers

  • Canonical SMILES: 
    Cc1nnc2COCc3ccccc3-n12
  • IUPAC name: 
    3-methyl-8-oxa-2,4,5-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,11,13-pentaene
  • InChi: 
    InChI=1S/C11H11N3O/c1-8-12-13-11-7-15-6-9-4-2-3-5-10(9)14(8)11/h2-5H,6-7H2,1H3
  • InChiKey: 
    HEEIZXCFEVISIX-UHFFFAOYSA-N

External links


58923143
CHEMBL4587486
CGJ

External search

Bibliography (1)

Publication Name
Mader Pavel, Mendoza-Sanchez Rodrigo, Iqbal Aman, Dong Aiping, Dobrovetsky Elena, Corless Victoria B., Liew Sean K., Houliston Scott R., De Freitas Renato Ferreira, Smil David, Sena Carlo C. Dela, Kennedy Steven, Diaz Diego B., Wu Hong, Dombrovski Ludmila, Allali-Hassani Abdellah, Min Jinrong, Schapira Matthieu, Vedadi Masoud, Brown Peter J., Santhakumar Vijayaratnam, Yudin Andrei K., Arrowsmith Cheryl H.. . Identification and characterization of the first fragment hits for SETDB1 Tudor domain Bioorganic & Medicinal Chemistry. 2

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 201.09 g/mol
HBA 4
HBD 0
HBA + HBD 4
AlogP 0.60
TPSA 39.94
RB 0
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
0.4250 Alprazolam DB00404
0.4245 1-(3,5-DICHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID DB07852
0.4204 Estazolam DB01215
0.4156 AMG-208 DB08079
0.4059 Adinazolam DB00546
0.4048 Triazolam DB00897
0.3817 CRA_1801 DB03016
0.3750 Pyrazolam DB14718
0.3736 Nitrazolam DB14717
0.3730 CRA_1144 DB03643
0.3730 2-(2-hydroxy-phenyl)-3H-benzoimidazole-5-carboxamidine DB02287
0.3717 Meradimate DB11096
0.3701 Deferasirox DB01609
0.3676 2-(2-Hydroxy-5-Methoxy-Phenyl)-1h-Benzoimidazole-5-Carboxamidine DB01905
0.3672 Doxylamine DB00366