iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 11

Identifiers

  • Canonical SMILES: 
    CN(C)CCCN1c2ccc(I)cc2C(=O)N(Cc2ccc(Cl)cc2N)[C@@H](c2ccc(Cl)cc2)C1=O
  • IUPAC name: 
    4-[(2-amino-4-chlorophenyl)methyl]-3-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-7-iodo-3H-1,4-benzodiazepine-2,5-dione
  • InChi: 
    InChI=1S/C27H27Cl2IN4O2/c1-32(2)12-3-13-33-24-11-10-21(30)15-22(24)26(35)34(16-18-6-9-20(29)14-23(18)31)25(27(33)36)17-4-7-19(28)8-5-17/h4-11,14-15,25H,3,12-13,16,31H2,1-2H3/t25-/m0/s1
  • InChiKey: 
    CUXYJJOQGJZCMF-VWLOTQADSA-N

External links


44176181
CHEMBL212747
23271769

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. 31

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 4.91 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 636.06 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 5.12
TPSA 69.88
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 31 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 4.91
Ta Structure Name Drugbank ID
0.5098 OPC-28326 DB05461
0.5054 RG-4733 DB11870
0.5032 Camicinal DB12567
0.5000 Bentiromide DB00522
0.4907 LY-517717 DB05713
0.4845 Fominoben DB08968
0.4830 Lorcainide DB13653
0.4744 Diampromide DB01502
0.4706 4-Phenylfentanyl DB09168
0.4663 OPC-14523 DB05422
0.4663 [1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER DB07956
0.4630 [(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid DB08717
0.4596 ALPHA-(2,6-DICHLOROPHENYL)-ALPHA-(2-ACETYL-5-METHYLANILINO)ACETAMIDE DB07332
0.4540 Evocalcet DB12388
0.4507 Isatin DB02095