iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1908

Identifiers

  • Canonical SMILES: 
    Cc1ncc2CN=C(c3ccccc3F)c3cc(Cl)ccc3-n12
  • IUPAC name: 
    12-chloro-9-(2-fluorophenyl)-3-methyl-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaene
  • InChi: 
    InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3
  • InChiKey: 
    DDLIGBOFAVUZHB-UHFFFAOYSA-N

External links


4192
CHEMBL655
08J
DB00683

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. Midazolam

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 325.08 g/mol
HBA 3
HBD 0
HBA + HBD 3
AlogP 3.97
TPSA 30.18
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
1.0000 Midazolam DB00683
0.6056 Alprazolam DB00404
0.5955 Estazolam DB01215
0.5873 Adinazolam DB00546
0.5798 Triazolam DB00897
0.5221 Remimazolam DB12404
0.4976 Clonazolam DB14716
0.4780 Pyrazolam DB14718
0.4778 Nitrazolam DB14717
0.4623 Nizofenone DB13546
0.4274 MLN8054 DB13061
0.4271 Fludiazepam DB01567
0.4059 Flurazepam DB00690
0.4009 Ethyl loflazepate DB01545
0.3953 Etizolam DB09166