iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2269

Identifiers

  • Canonical SMILES: 
    COC(=O)[C@H](C)[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12
  • IUPAC name: 
    methyl (2R)-2-[(7S)-9-(4-chlorophenyl)-12-methoxy-3-methyl-2,4,5,8-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaen-7-yl]propanoate
  • InChi: 
    InChI=1S/C22H21ClN4O3/c1-12(22(28)30-4)19-21-26-25-13(2)27(21)18-10-9-16(29-3)11-17(18)20(24-19)14-5-7-15(23)8-6-14/h5-12,19H,1-4H3/t12-,19+/m1/s1
  • InChiKey: 
    FENXDXHDXYVGRJ-BLVKFPJESA-N

External links


86277842
CHEMBL3769729
31O

External search

Bibliography (1)

Publication Name
Baud Matthias G. J., Lin-Shiao Enrique, Zengerle Michael, Tallant Cynthia, Ciulli Alessio. . New Synthetic Routes to Triazolo-benzodiazepine Analogues: Expanding the Scope of the Bump-and-Hole Approach for Selective Bromo and Extra-Terminal (BET) Bromodomain Inhibition Journal of Medicinal Chemistry. ME

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 0 0 0

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.83 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 424.13 g/mol
HBA 7
HBD 0
HBA + HBD 7
AlogP 3.48
TPSA 78.60
RB 5
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/acs.jmedchem.5b01135 ME BRD2
P25440 		H4
P02309 		Biochemical assay Isothermal Titration Calorimetry BRD2(1) pKd (dissociation constant, -log10) 5.83
10.1021/acs.jmedchem.5b01135 ME BRD2
P25440 		H4
P02309 		Biochemical assay Isothermal Titration Calorimetry BRD2(2) pKd (dissociation constant, -log10) 3.52
Ta Structure Name Drugbank ID
0.6188 Alprazolam DB00404
0.6106 Triazolam DB00897
0.6085 Birabresib DB15189
0.6046 Clonazolam DB14716
0.5964 RO-6870810 DB15151
0.5943 Adinazolam DB00546
0.5941 Estazolam DB01215
0.5648 Nitrazolam DB14717
0.5430 Pyrazolam DB14718
0.4981 Etizolam DB09166
0.4905 Brotizolam DB09017
0.4580 Remimazolam DB12404
0.4463 Midazolam DB00683
0.4331 Balovaptan DB14823
0.3608 Tepoxalin DB11466