iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1239

Identifiers

  • Canonical SMILES: 
    C[C@@H](N1[C@@H](c2ccc(Cl)cc2)C(=O)N(CC(=O)N2CCNCC2)c2ccc(I)cc2C1=O)c1ccc(Cl)cc1N
  • IUPAC name: 
    (3S)-4-[(1R)-1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-1-(2-oxo-2-piperazin-1-ylethyl)-3H-1,4-benzodiazepine-2,5-dione
  • InChi: 
    InChI=1S/C29H28Cl2IN5O3/c1-17(22-8-6-20(31)14-24(22)33)37-27(18-2-4-19(30)5-3-18)29(40)36(16-26(38)35-12-10-34-11-13-35)25-9-7-21(32)15-23(25)28(37)39/h2-9,14-15,17,27,34H,10-13,16,33H2,1H3/t17-,27+/m1/s1
  • InChiKey: 
    NUGGDLILWIMASB-CRYYWNKWSA-N

External links


11952566
10126875

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. 12m

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.81 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 691.06 g/mol
HBA 8
HBD 3
HBA + HBD 11
AlogP 4.04
TPSA 98.98
RB 5
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 12m MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.81
Ta Structure Name Drugbank ID
0.5000 ALPHA-(2,6-DICHLOROPHENYL)-ALPHA-(2-ACETYL-5-METHYLANILINO)ACETAMIDE DB07332
0.4940 Bentiromide DB00522
0.4937 [(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid DB08717
0.4875 2-{[N-(2-ACETYL-5-CHLORO-4-FLUOROPHENYL)GLYCYL]AMINO}BENZOIC ACID DB07085
0.4875 Fominoben DB08968
0.4855 Isatin DB02095
0.4759 RG-4733 DB11870
0.4713 R-95845 DB07327
0.4663 LY-517717 DB05713
0.4601 [1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER DB07956
0.4596 Oxazolam DB15491
0.4565 Diampromide DB01502
0.4494 Dibenzepin DB13225
0.4465 OPC-28326 DB05461
0.4459 3-[4-(1-formylpiperazin-4-yl)-benzylidenyl]-2-indolinone DB02058