iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2225

Identifiers

  • Canonical SMILES: 
    CN1c2ccc(Cl)cc2C(=NCCC1=O)c1ccc(Cl)cc1
  • IUPAC name: 
    8-chloro-6-(4-chlorophenyl)-1-methyl-1,2,3,4-tetrahydro-1,5-benzodiazocin-2-one
  • InChi: 
    InChI=1S/C17H14Cl2N2O/c1-21-15-7-6-13(19)10-14(15)17(20-9-8-16(21)22)11-2-4-12(18)5-3-11/h2-7,10H,8-9H2,1H3
  • InChiKey: 
    RYFVPWCSBPISQS-UHFFFAOYSA-N

External links


16457178

External search

Bibliography (1)

Publication Name
Ayoub AM, Hawk LML, Herzig RJ, Jiang J, Wisniewski AJ, Gee CT, Zhao P, Zhu JY, Berndt N, Offei-Addo NK, Scott TG, Qi J, Bradner JE, Ward TR, Schönbrunn E, Georg GI, Pomerantz WCK. . BET Bromodomain Inhibitors with One-Step Synthesis Discovered from Virtual Screen. Journal of medicinal chemistry. Compound 5

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 3.66 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 332.05 g/mol
HBA 3
HBD 0
HBA + HBD 3
AlogP 3.92
TPSA 32.67
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
28535045 Compound 5 BRD4
O60885 		H4
P62805 		Biochemical assay Inhibition of BI-BODIPY binding to BRDT(1) by fluorescence anisotropy pIC50 (half maximal inhibitory concentration, -log10) 3.66
Ta Structure Name Drugbank ID
0.7419 Nordazepam DB14028
0.7419 Diazepam DB00829
0.7153 Clorazepic acid DB00628
0.7023 Delorazepam DB01511
0.6963 Fludiazepam DB01567
0.6956 Prazepam DB01588
0.6777 Medazepam DB13437
0.6765 Temazepam DB00231
0.6765 Oxazepam DB00842
0.6739 Halazepam DB00801
0.6713 Flurazepam DB00690
0.6667 Pinazepam DB13335
0.6389 Lormetazepam DB13872
0.6389 Lorazepam DB00186
0.6188 Ethyl loflazepate DB01545