iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1244

Identifiers

  • Canonical SMILES: 
    COCCOCCN1c2ccc(I)cc2C(=O)N([C@H](C)c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)C1=O
  • IUPAC name: 
    (3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-1-[2-(2-methoxyethoxy)ethyl]-3H-1,4-benzodiazepine-2,5-dione
  • InChi: 
    InChI=1S/C28H27Cl2IN2O4/c1-18(19-3-7-21(29)8-4-19)33-26(20-5-9-22(30)10-6-20)28(35)32(13-14-37-16-15-36-2)25-12-11-23(31)17-24(25)27(33)34/h3-12,17-18,26H,13-16H2,1-2H3/t18-,26+/m1/s1
  • InChiKey: 
    MDTAPSOLFJDBQB-DWXRJYCRSA-N

External links


21060010
CHEMBL207202
19859826

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. 12g

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.62 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 652.04 g/mol
HBA 6
HBD 0
HBA + HBD 6
AlogP 6.19
TPSA 59.08
RB 9
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 12g MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.62
Ta Structure Name Drugbank ID
0.5556 Fominoben DB08968
0.5075 Oxazolam DB15491
0.4928 (1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate DB08498
0.4852 (1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate DB08497
0.4807 N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide DB08582
0.4802 Bentiromide DB00522
0.4689 Cloxazolam DB01553
0.4468 Ioxaglic acid DB09313
0.4400 [1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER DB07956
0.4371 Moclobemide DB01171
0.4368 [(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid DB08717
0.4353 OPC-28326 DB05461
0.4340 Danusertib DB11778
0.4338 Haloxazolam DB01476
0.4316 LY-3039478 DB12050