iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 322

Identifiers

  • Canonical SMILES: 
    CN1CCN(CCCN2c3ccc(I)cc3C(=O)N(Cc3ccc(Cl)cc3N)[C@@H](c3ccc(Cl)cc3)C2=O)CC1
  • IUPAC name: 
    4-[(2-amino-4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-1-[3-(4-methylpiperazin-1-yl)propyl]-3H-1,4-benzodiazepine-2,5-dione
  • InChi: 
    InChI=1S/C30H32Cl2IN5O2/c1-35-13-15-36(16-14-35)11-2-12-37-27-10-9-24(33)18-25(27)29(39)38(19-21-5-8-23(32)17-26(21)34)28(30(37)40)20-3-6-22(31)7-4-20/h3-10,17-18,28H,2,11-16,19,34H2,1H3/t28-/m0/s1
  • InChiKey: 
    SZOYOLFYNBXVHW-NDEPHWFRSA-N

External links


44176182
CHEMBL380399
23271858

External search

Bibliography (1)

Publication Name
Leonard K, Marugan JJ, Raboisson P, Calvo R, Gushue JM, Koblish HK, Lattanze J, Zhao S, Cummings MD, Player MR, Maroney AC, Lu T. . Novel 1,4-benzodiazepine-2,5-diones as Hdm2 antagonists with improved cellular activity. Bioorganic & medicinal chemistry letters. 30

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.27 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 691.10 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 4.97
TPSA 73.12
RB 7
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
16647257 30 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.27
Ta Structure Name Drugbank ID
0.5109 RG-4733 DB11870
0.5096 Camicinal DB12567
0.5065 OPC-28326 DB05461
0.4970 Bentiromide DB00522
0.4969 LY-517717 DB05713
0.4815 Fominoben DB08968
0.4797 Lorcainide DB13653
0.4719 OPC-14523 DB05422
0.4710 Diampromide DB01502
0.4675 4-Phenylfentanyl DB09168
0.4634 [1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER DB07956
0.4601 [(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid DB08717
0.4568 ALPHA-(2,6-DICHLOROPHENYL)-ALPHA-(2-ACETYL-5-METHYLANILINO)ACETAMIDE DB07332
0.4510 Evocalcet DB12388
0.4476 Isatin DB02095