iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 579

Identifiers

  • Canonical SMILES: 
    OC(=O)CCCCN1c2ccc(I)cc2C(=O)N([C@@H](c2ccc(Cl)cc2)C1=O)C1(CC1)c1ccc(Cl)cc1
  • InChi: 
    InChI=1S/C29H25Cl2IN2O4/c30-20-8-4-18(5-9-20)26-28(38)33(16-2-1-3-25(35)36)24-13-12-22(32)17-23(24)27(37)34(26)29(14-15-29)19-6-10-21(31)11-7-19/h4-13,17,26H,1-3,14-16H2,(H,35,36)/t26-/m0/s1
  • InChiKey: 
    KMNROUNLFJMFRG-SANMLTNESA-N

External links


168318163

External search

Bibliography (1)

Publication Name
Parks DJ, LaFrance LV, Calvo RR, Milkiewicz KL, Marugán JJ, Raboisson P, Schubert C, Koblish HK, Zhao S, Franks CF, Lattanze J, Carver TE, Cummings MD, Maguire D, Grasberger BL, Maroney AC, Lu T. . Enhanced pharmacokinetic properties of 1,4-benzodiazepine-2,5-dione antagonists of the HDM2-p53 protein-protein interaction through structure-based drug design. Bioorganic & medicinal chemistry letters. 20

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.67 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 662.02 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 6.71
TPSA 77.92
RB 8
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
16600594 20 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.67
Ta Structure Name Drugbank ID
0.5562 Bentiromide DB00522
0.5424 Ombitasvir DB09296
0.5325 4-[(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)amino]-4-oxobutanoic acid DB08581
0.5158 Repaglinide DB00912
0.5120 Dexloxiglumide DB04856
0.5120 [(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid DB08717
0.5112 Delparantag DB12955
0.5104 CP-320626 DB03383
0.5094 4-chloro-N-(3-methoxypropyl)-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzamide DB08344
0.5087 AGG-523 DB15460
0.5055 2-{[4-(2-Acetylamino-2-pentylcarbamoyl-ethyl)-naphthalen-1-YL]-oxalyl-amino}-benzoic acid DB01820
0.5031 OPC-28326 DB05461
0.5000 Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate DB03744
0.5000 Fedovapagon DB11734
0.5000 Balicatib DB12239