iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 232

Identifiers

  • Canonical SMILES: 
    OC(=O)[C@@H](N1[C@@H](c2ccc(OC(F)(F)F)cc2)C(=O)Nc2ccc(I)cc2C1=O)c1ccc(Cl)cc1
  • IUPAC name: 
    2-(4-chlorophenyl)-2-[7-iodo-2,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]acetic acid
  • InChi: 
    InChI=1S/C24H15ClF3IN2O5/c25-14-5-1-13(2-6-14)20(23(34)35)31-19(12-3-8-16(9-4-12)36-24(26,27)28)21(32)30-18-10-7-15(29)11-17(18)22(31)33/h1-11,19-20H,(H,30,32)(H,34,35)/t19-,20-/m0/s1
  • InChiKey: 
    BJRDRKOWQXJANR-PMACEKPBSA-N

External links


44390666
CHEMBL369560
23246688

External search

Bibliography (1)

Publication Name
Parks DJ, Lafrance LV, Calvo RR, Milkiewicz KL, Gupta V, Lattanze J, Ramachandren K, Carver TE, Petrella EC, Cummings MD, Maguire D, Grasberger BL, Lu T. . 1,4-Benzodiazepine-2,5-diones as small molecule antagonists of the HDM2-p53 interaction: discovery and SAR. Bioorganic & medicinal chemistry letters. 23

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.12 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 629.97 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 7.18
TPSA 95.94
RB 6
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
15664854 23 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.12
Ta Structure Name Drugbank ID
0.4913 Fominoben DB08968
0.4889 Bentiromide DB00522
0.4714 Tariquidar DB06240
0.4644 Oxazolam DB15491
0.4574 Delparantag DB12955
0.4434 Repaglinide DB00912
0.4433 Vesnarinone DB12082
0.4423 1-BENZYL-3-(4-METHOXYPHENYLAMINO)-4-PHENYLPYRROLE-2,5-DIONE DB08063
0.4375 Timcodar DB12761
0.4358 Cloxazolam DB01553
0.4333 [1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER DB07956
0.4330 Ioxaglic acid DB09313
0.4302 [(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid DB08717
0.4296 Nelivaptan DB12643
0.4294 Bezafibrate DB01393