iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1907

Identifiers

  • Common name: Alprazolam
  • Canonical SMILES: 
    Cc1nnc2CN=C(c3ccccc3)c3cc(Cl)ccc3-n12
  • IUPAC name: 
    12-chloro-3-methyl-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaene
  • InChi: 
    InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
  • InChiKey: 
    VREFGVBLTWBCJP-UHFFFAOYSA-N

External links


2118
CHEMBL661
08H
DB00404

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. Alprazolam

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.61 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 308.08 g/mol
HBA 4
HBD 0
HBA + HBD 4
AlogP 3.02
TPSA 43.07
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 Alprazolam H4
P62805 		BRD4
O60885 		Biochemical assay Isothermal Titration Calorimetry pKd (dissociation constant, -log10) 5.61
Ta Structure Name Drugbank ID
1.0000 Alprazolam DB00404
0.9624 Estazolam DB01215
0.9433 Triazolam DB00897
0.9236 Adinazolam DB00546
0.7862 Clonazolam DB14716
0.7532 Nitrazolam DB14717
0.7391 Pyrazolam DB14718
0.6056 Midazolam DB00683
0.5865 Etizolam DB09166
0.5837 Brotizolam DB09017
0.4644 Birabresib DB15189
0.4621 RO-6870810 DB15151
0.4330 Remimazolam DB12404
0.4240 Medazepam DB13437
0.4000 Nordazepam DB14028