iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 297

Identifiers

  • Canonical SMILES: 
    CC(C)(C)c1ccc(cc1)[C@H](N1[C@@H](c2ccc(Cl)cc2)C(=O)Nc2ccc(I)cc2C1=O)C(O)=O
  • IUPAC name: 
    2-(4-tert-butylphenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetic acid
  • InChi: 
    InChI=1S/C27H24ClIN2O4/c1-27(2,3)17-8-4-16(5-9-17)23(26(34)35)31-22(15-6-10-18(28)11-7-15)24(32)30-21-13-12-19(29)14-20(21)25(31)33/h4-14,22-23H,1-3H3,(H,30,32)(H,34,35)/t22-,23-/m0/s1
  • InChiKey: 
    ZZCIFFMKXWTSJV-GOTSBHOMSA-N

External links


44390698
CHEMBL180799
23246721

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. 17

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.64 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 602.05 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 7.29
TPSA 86.71
RB 5
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 17 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.64
Ta Structure Name Drugbank ID
0.5283 Fominoben DB08968
0.4970 Bentiromide DB00522
0.4848 Oxazolam DB15491
0.4775 Ioxaglic acid DB09313
0.4695 [(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid DB08717
0.4639 2-{[N-(2-ACETYL-5-CHLORO-4-FLUOROPHENYL)GLYCYL]AMINO}BENZOIC ACID DB07085
0.4639 [1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER DB07956
0.4573 ALPHA-(2,6-DICHLOROPHENYL)-ALPHA-(2-ACETYL-5-METHYLANILINO)ACETAMIDE DB07332
0.4537 Cloxazolam DB01553
0.4516 Evocalcet DB12388
0.4498 (1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate DB08498
0.4444 Indoprofen DB08951
0.4410 RG-4733 DB11870
0.4406 (1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate DB08497
0.4375 Ioglicic acid DB13701