iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1198

Identifiers

  • Canonical SMILES: 
    OC(=O)[C@@H](N1[C@@H](c2ccc(Cl)cc2)C(=O)Nc2ccc(I)cc2C1=O)c1ccc(O)cc1
  • IUPAC name: 
    2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-hydroxyphenyl)acetic acid
  • InChi: 
    InChI=1S/C23H16ClIN2O5/c24-14-5-1-12(2-6-14)19-21(29)26-18-10-7-15(25)11-17(18)22(30)27(19)20(23(31)32)13-3-8-16(28)9-4-13/h1-11,19-20,28H,(H,26,29)(H,31,32)/t19-,20-/m0/s1
  • InChiKey: 
    RIRUIDHYCYOOFR-PMACEKPBSA-N

External links


44390632
CHEMBL361220
23246655

External search

Bibliography (1)

Publication Name
Parks DJ, Lafrance LV, Calvo RR, Milkiewicz KL, Gupta V, Lattanze J, Ramachandren K, Carver TE, Petrella EC, Cummings MD, Maguire D, Grasberger BL, Lu T. . 1,4-Benzodiazepine-2,5-diones as small molecule antagonists of the HDM2-p53 interaction: discovery and SAR. Bioorganic & medicinal chemistry letters. 19

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 4.78 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 561.98 g/mol
HBA 7
HBD 3
HBA + HBD 10
AlogP 5.44
TPSA 106.94
RB 4
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
15664854 19 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 4.78
Ta Structure Name Drugbank ID
0.5207 Bentiromide DB00522
0.5153 Fominoben DB08968
0.4680 Oxazolam DB15491
0.4590 Ioxaglic acid DB09313
0.4583 [(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid DB08717
0.4537 Tariquidar DB06240
0.4529 [1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER DB07956
0.4450 Delparantag DB12955
0.4444 2-{[N-(2-ACETYL-5-CHLORO-4-FLUOROPHENYL)GLYCYL]AMINO}BENZOIC ACID DB07085
0.4435 Danusertib DB11778
0.4402 Evocalcet DB12388
0.4381 Cloxazolam DB01553
0.4379 ALPHA-(2,6-DICHLOROPHENYL)-ALPHA-(2-ACETYL-5-METHYLANILINO)ACETAMIDE DB07332
0.4375 4-[(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)amino]-4-oxobutanoic acid DB08581
0.4372 N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide DB08582