iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 742

Identifiers

  • Canonical SMILES: 
    C[C@@H](N1[C@@H](c2ccc(Cl)cc2)C(=O)N(CCCN2CCN(C)CC2)c2ccc(I)cc2C1=O)c1ccc(Cl)cc1N
  • IUPAC name: 
    4-[1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-1-[3-(4-methylpiperazin-1-yl)propyl]-3H-1,4-benzodiazepine-2,5-dione
  • InChi: 
    InChI=1S/C31H34Cl2IN5O2/c1-20(25-10-8-23(33)18-27(25)35)39-29(21-4-6-22(32)7-5-21)31(41)38(13-3-12-37-16-14-36(2)15-17-37)28-11-9-24(34)19-26(28)30(39)40/h4-11,18-20,29H,3,12-17,35H2,1-2H3/t20-,29+/m1/s1
  • InChiKey: 
    NUKCQDDVORQLDB-OLILMLBXSA-N

External links


11571200
CHEMBL208562
9745970

External search

Bibliography (1)

Publication Name
Marugan JJ, Leonard K, Raboisson P, Gushue JM, Calvo R, Koblish HK, Lattanze J, Zhao S, Cummings MD, Player MR, Schubert C, Maroney AC, Lu T. . Enantiomerically pure 1,4-benzodiazepine-2,5-diones as Hdm2 antagonists. Bioorganic & medicinal chemistry letters. 12k

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.26 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 705.11 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 5.39
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
16630722 12k MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.26
Ta Structure Name Drugbank ID
0.5081 RG-4733 DB11870
0.5063 Camicinal DB12567
0.5032 OPC-28326 DB05461
0.4940 Bentiromide DB00522
0.4938 LY-517717 DB05713
0.4785 Fominoben DB08968
0.4775 OPC-14523 DB05422
0.4765 Lorcainide DB13653
0.4676 Diampromide DB01502
0.4645 4-Phenylfentanyl DB09168
0.4630 ALPHA-(2,6-DICHLOROPHENYL)-ALPHA-(2-ACETYL-5-METHYLANILINO)ACETAMIDE DB07332
0.4606 [1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER DB07956
0.4573 [(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid DB08717
0.4546 Isatin DB02095
0.4518 2-{[N-(2-ACETYL-5-CHLORO-4-FLUOROPHENYL)GLYCYL]AMINO}BENZOIC ACID DB07085