iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 983

Identifiers

  • Canonical SMILES: 
    OC(=O)[C@H](N1[C@@H](c2ccc(Cl)cc2)C(=O)N(Cc2ccncc2)c2ccc(I)cc2C1=O)c1ccc(Cl)cc1
  • IUPAC name: 
    (2S)-2-(4-chlorophenyl)-2-[(3S)-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1-(pyridin-4-ylmethyl)-3H-1,4-benzodiazepin-4-yl]acetic acid
  • InChi: 
    InChI=1S/C29H20Cl2IN3O4/c30-20-5-1-18(2-6-20)25-28(37)34(16-17-11-13-33-14-12-17)24-10-9-22(32)15-23(24)27(36)35(25)26(29(38)39)19-3-7-21(31)8-4-19/h1-15,25-26H,16H2,(H,38,39)/t25-,26+/m0/s1
  • InChiKey: 
    GCTUOYWCMFLXSC-IZZNHLLZSA-N

External links


168317926
23271265

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. 10

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.36 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 670.99 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 4.92
TPSA 90.81
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
16600594 10 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.36
Ta Structure Name Drugbank ID
0.5118 Fominoben DB08968
0.4873 N-(4-chlorophenyl)-2-[(pyridin-4-ylmethyl)amino]benzamide DB07288
0.4751 Bentiromide DB00522
0.4743 LY-517717 DB05713
0.4667 Tariquidar DB06240
0.4620 Rebamipide DB11656
0.4615 Danusertib DB11778
0.4528 Oxazolam DB15491
0.4526 Motesanib DB05575
0.4465 Tropicamide DB00809
0.4427 Ioxaglic acid DB09313
0.4407 [(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid DB08717
0.4381 Dirlotapide DB11399
0.4378 Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate DB03744
0.4375 ALPHA-(2,6-DICHLOROPHENYL)-ALPHA-(2-ACETYL-5-METHYLANILINO)ACETAMIDE DB07332