iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 345

Identifiers

  • Canonical SMILES: 
    O[C@H]1CCc2c1nccc2Nc1ccc2N(CCc3c[nH]c4ccccc34)C(=O)COc2c1
  • IUPAC name: 
    7-[(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)amino]-4-[2-(1H-indol-3-yl)ethyl]-1,4-benzoxazin-3-one
  • InChi: 
    InChI=1S/C26H24N4O3/c31-23-8-6-19-21(9-11-27-26(19)23)29-17-5-7-22-24(13-17)33-15-25(32)30(22)12-10-16-14-28-20-4-2-1-3-18(16)20/h1-5,7,9,11,13-14,23,28,31H,6,8,10,12,15H2,(H,27,29)/t23-/m0/s1
  • InChiKey: 
    CVYFYQCFZITENG-QHCPKHFHSA-N

External links


168318232

External search

Bibliography (1)

Publication Name
Pierre-Henri Storck, Bruno Schoentjes, Arnaud Marcel Pierre Piettre, Philipp Ermert, Virginie Sophie Poncelet, Imre Christian Francis Csoka, Janssen Pharmaceutica Nv. . Inhibitors of the interaction between mdm2 and p53 None. 2

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 440.18 g/mol
HBA 7
HBD 3
HBA + HBD 10
AlogP 2.96
TPSA 90.48
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 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2009037343 2 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.00
WO2009037343 2 MDM2
Q00987
Cellular assay Proliferation assay A2780 cells pIC50 (half maximal inhibitory concentration, -log10) 5.22
Ta Structure Name Drugbank ID
0.5061 (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE DB07113
0.5000 Olodaterol DB09080
0.4913 6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE DB07174
0.4661 N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOXAZIN-4-YL]ETHYL}ACETAMIDE DB07059
0.4619 TACRINE(8)-4-AMINOQUINOLINE DB04616
0.4619 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM DB04617
0.4615 Bisoxatin DB09219
0.4604 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE DB07940
0.4604 Frovatriptan DB00998
0.4564 9-N-Phenylmethylamino-Tacrine DB03672
0.4564 Quinisocaine DB13683
0.4500 Bisoxatin acetate DB14654
0.4469 Etrasimod DB14766
0.4468 Neratinib DB11828
0.4466 N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZEPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE DB08031