iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1909

Identifiers

  • Common name: benzo-triazepine
  • Canonical SMILES: 
    CN1N=C(c2ccccc2)c2cc(Cl)ccc2-n2c(C)nnc12
  • IUPAC name: 
    12-chloro-3,7-dimethyl-9-phenyl-2,4,5,7,8-pentaazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaene
  • InChi: 
    InChI=1S/C17H14ClN5/c1-11-19-20-17-22(2)21-16(12-6-4-3-5-7-12)14-10-13(18)8-9-15(14)23(11)17/h3-10H,1-2H3
  • InChiKey: 
    UYIVCPRWMLOCSB-UHFFFAOYSA-N

External links


20350618
CHEMBL1958337
08K

External search

Bibliography (1)

Publication Name
Filippakopoulos Panagis, Picaud Sarah, Fedorov Oleg, Keller Marco, Wrobel Matthias, Morgenstern Olaf, Bracher Franz, Knapp Stefan. . Benzodiazepines and benzotriazepines as protein interaction inhibitors targeting bromodomains of the BET family Bioorganic & Medicinal Chemistry. BzT-7

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 6.19 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 323.09 g/mol
HBA 5
HBD 0
HBA + HBD 5
AlogP 3.84
TPSA 46.31
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1016/j.bmc.2011.10.080 BzT-7 H4
P62805 		BRD4
O60885 		Biochemical assay Isothermal Titration Calorimetry pKd (dissociation constant, -log10) 6.19
Ta Structure Name Drugbank ID
0.5246 Estazolam DB01215
0.5187 Alprazolam DB00404
0.5052 Triazolam DB00897
0.4975 Adinazolam DB00546
0.4381 Clonazolam DB14716
0.4048 Nitrazolam DB14717
0.3925 Pyrazolam DB14718
0.3891 Midazolam DB00683
0.3582 Gandotinib DB13040
0.3438 Apilimod DB05611
0.3436 Etizolam DB09166
0.3427 AC-430 DB12535
0.3372 Brotizolam DB09017
0.3367 4-[4-AMINO-6-(5-CHLORO-1H-INDOL-4-YLMETHYL)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE DB07337
0.3363 (2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol DB08004