iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1441

Identifiers

  • Canonical SMILES: 
    OC(=O)[C@@H](N1[C@@H](c2ccc(Cl)cc2)C(=O)Nc2ccc(cc2C1=O)C#C)c1ccc(Cl)cc1
  • IUPAC name: 
    2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-ethynyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetic acid
  • InChi: 
    InChI=1S/C25H16Cl2N2O4/c1-2-14-3-12-20-19(13-14)24(31)29(22(25(32)33)16-6-10-18(27)11-7-16)21(23(30)28-20)15-4-8-17(26)9-5-15/h1,3-13,21-22H,(H,28,30)(H,32,33)/t21-,22-/m0/s1
  • InChiKey: 
    ZFMQFYUAXREPEG-VXKWHMMOSA-N

External links


44390656
CHEMBL359897
23246678

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. 38

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.06 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 478.05 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 5.57
TPSA 86.71
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 38 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.06
Ta Structure Name Drugbank ID
0.5188 Fominoben DB08968
0.4970 Bentiromide DB00522
0.4774 Oxazolam DB15491
0.4695 [(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid DB08717
0.4688 OPC-28326 DB05461
0.4639 [1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER DB07956
0.4610 Evocalcet DB12388
0.4540 Indoprofen DB08951
0.4498 (1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate DB08498
0.4491 (2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid DB03605
0.4485 ALPHA-(2,6-DICHLOROPHENYL)-ALPHA-(2-ACETYL-5-METHYLANILINO)ACETAMIDE DB07332
0.4466 Cloxazolam DB01553
0.4464 2-{[N-(2-ACETYL-5-CHLORO-4-FLUOROPHENYL)GLYCYL]AMINO}BENZOIC ACID DB07085
0.4450 Ioxaglic acid DB09313
0.4438 Granotapide DB12934