iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1284

Identifiers

  • Canonical SMILES: 
    C[C@@H](N1[C@@H](c2ccc(Cl)cc2)C(=O)N(CC(=O)N2CCOCC2)c2ccc(I)cc2C1=O)c1ccc(Cl)cc1
  • IUPAC name: 
    (3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-1-(2-morpholin-4-yl-2-oxoethyl)-3H-1,4-benzodiazepine-2,5-dione
  • InChi: 
    InChI=1S/C29H26Cl2IN3O4/c1-18(19-2-6-21(30)7-3-19)35-27(20-4-8-22(31)9-5-20)29(38)34(17-26(36)33-12-14-39-15-13-33)25-11-10-23(32)16-24(25)28(35)37/h2-11,16,18,27H,12-15,17H2,1H3/t18-,27+/m1/s1
  • InChiKey: 
    DFMCKWBGWKZCKJ-CLYVBNDRSA-N

External links


21060011
19859827

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. 12l

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 677.03 g/mol
HBA 7
HBD 0
HBA + HBD 7
AlogP 5.19
TPSA 70.16
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 12l MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.27
Ta Structure Name Drugbank ID
0.5860 Fominoben DB08968
0.5228 Oxazolam DB15491
0.4888 N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide DB08582
0.4885 Bentiromide DB00522
0.4785 (1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate DB08498
0.4757 Cloxazolam DB01553
0.4702 [(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid DB08717
0.4647 2-{[N-(2-ACETYL-5-CHLORO-4-FLUOROPHENYL)GLYCYL]AMINO}BENZOIC ACID DB07085
0.4630 (1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate DB08497
0.4583 ALPHA-(2,6-DICHLOROPHENYL)-ALPHA-(2-ACETYL-5-METHYLANILINO)ACETAMIDE DB07332
0.4561 LY-3039478 DB12050
0.4558 Moclobemide DB01171
0.4495 RG-4733 DB11870
0.4477 [1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER DB07956
0.4444 (S)-2-CHLORO-N-(1-(2-(2-HYDROXYETHYLAMINO)-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL)-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE DB07792