iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1298

Identifiers

  • Canonical SMILES: 
    CC#Cc1ccc2N(CCN3CCOCC3)C(=O)[C@@H](N([C@H](C)c3ccc(Cl)cc3N)C(=O)c2c1)c1ccc(Cl)cc1
  • IUPAC name: 
    4-[1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)-7-prop-1-ynyl-3H-1,4-benzodiazepine-2,5-dione
  • InChi: 
    InChI=1S/C32H32Cl2N4O3/c1-3-4-22-5-12-29-27(19-22)31(39)38(21(2)26-11-10-25(34)20-28(26)35)30(23-6-8-24(33)9-7-23)32(40)37(29)14-13-36-15-17-41-18-16-36/h5-12,19-21,30H,13-18,35H2,1-2H3/t21-,30+/m1/s1
  • InChiKey: 
    LQZUTIMEANELKZ-DFXYEROKSA-N

External links


11952735
CHEMBL207364
10127044

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. 12j

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.10 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 590.19 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 5.32
TPSA 79.11
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 12j MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.10
Ta Structure Name Drugbank ID
0.5652 Fominoben DB08968
0.5150 Oxazolam DB15491
0.4886 Bentiromide DB00522
0.4787 (1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate DB08498
0.4725 N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide DB08582
0.4706 (1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate DB08497
0.4699 OPC-28326 DB05461
0.4689 Cloxazolam DB01553
0.4483 [1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER DB07956
0.4467 Moclobemide DB01171
0.4451 [(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid DB08717
0.4402 Danusertib DB11778
0.4400 2-{[N-(2-ACETYL-5-CHLORO-4-FLUOROPHENYL)GLYCYL]AMINO}BENZOIC ACID DB07085
0.4392 Ombitasvir DB09296
0.4356 RG-4733 DB11870