iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 912

Identifiers

  • Canonical SMILES: 
    Nc1cc(ccc1Cl)C1(CC1)N1[C@@H](c2ccc(Cl)cc2)C(=O)N(CCN2CCOCC2)c2ccc(I)cc2C1=O
  • IUPAC name: 
    4-[1-(3-amino-4-chlorophenyl)cyclopropyl]-3-(4-chlorophenyl)-7-iodo-1-(2-morpholin-4-ylethyl)-3H-1,4-benzodiazepine-2,5-dione
  • InChi: 
    InChI=1S/C30H29Cl2IN4O3/c31-21-4-1-19(2-5-21)27-29(39)36(12-11-35-13-15-40-16-14-35)26-8-6-22(33)18-23(26)28(38)37(27)30(9-10-30)20-3-7-24(32)25(34)17-20/h1-8,17-18,27H,9-16,34H2/t27-/m0/s1
  • InChiKey: 
    SKDYLCZPJKRLHY-MHZLTWQESA-N

External links


44176178
CHEMBL427042
23271734

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. 24

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 4.60 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 690.07 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 5.23
TPSA 79.11
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 24 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 4.60
Ta Structure Name Drugbank ID
0.5454 Fominoben DB08968
0.5143 Bentiromide DB00522
0.5074 Oxazolam DB15491
0.4929 (1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate DB08498
0.4809 N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide DB08582
0.4709 (1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate DB08497
0.4623 Cloxazolam DB01553
0.4550 Ombitasvir DB09296
0.4530 Danusertib DB11778
0.4505 Acyline DB11906
0.4503 Vesnarinone DB12082
0.4492 Delparantag DB12955
0.4492 Virginiamycin S1 DB04805
0.4465 Epelsiban DB11934
0.4434 RG-4733 DB11870