iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 759

Identifiers

  • Canonical SMILES: 
    C[C@@H](N1[C@@H](c2ccc(Cl)cc2)C(=O)N(CCN2CCOCC2)c2ccc(I)cc2C1=O)c1cc(O)c(Cl)cc1N
  • IUPAC name: 
    (3S)-4-[(1R)-1-(2-amino-4-chloro-5-hydroxyphenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-1-(2-morpholin-4-ylethyl)-3H-1,4-benzodiazepine-2,5-dione
  • InChi: 
    InChI=1S/C29H29Cl2IN4O4/c1-17(21-15-26(37)23(31)16-24(21)33)36-27(18-2-4-19(30)5-3-18)29(39)35(9-8-34-10-12-40-13-11-34)25-7-6-20(32)14-22(25)28(36)38/h2-7,14-17,27,37H,8-13,33H2,1H3/t17-,27+/m1/s1
  • InChiKey: 
    CIPUXOASBLBAEP-CRYYWNKWSA-N

External links


11953137
CHEMBL208999
10127446

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. 28

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.57 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 694.06 g/mol
HBA 8
HBD 3
HBA + HBD 11
AlogP 4.96
TPSA 99.34
RB 6
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 28 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.57
Ta Structure Name Drugbank ID
0.5741 Fominoben DB08968
0.5148 Oxazolam DB15491
0.4972 Bentiromide DB00522
0.4728 N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide DB08582
0.4720 (1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate DB08498
0.4692 Cloxazolam DB01553
0.4655 Danusertib DB11778
0.4573 Repaglinide DB00912
0.4567 (1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate DB08497
0.4502 Tariquidar DB06240
0.4475 Haloxazolam DB01476
0.4455 Aplindore DB06620
0.4415 Delparantag DB12955
0.4407 2-{[N-(2-ACETYL-5-CHLORO-4-FLUOROPHENYL)GLYCYL]AMINO}BENZOIC ACID DB07085
0.4407 [1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER DB07956