iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1572

Identifiers

  • Canonical SMILES: 
    O[C@H]1CCc2c1nccc2Nc1ccc2N(CCc3c[nH]c4ccccc34)C[C@H](Oc2c1)c1ccoc1
  • IUPAC name: 
    4-[[2-(furan-3-yl)-4-[2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
  • InChi: 
    InChI=1S/C30H28N4O3/c35-27-8-6-23-25(9-12-31-30(23)27)33-21-5-7-26-28(15-21)37-29(20-11-14-36-18-20)17-34(26)13-10-19-16-32-24-4-2-1-3-22(19)24/h1-5,7,9,11-12,14-16,18,27,29,32,35H,6,8,10,13,17H2,(H,31,33)/t27-,29-/m0/s1
  • InChiKey: 
    NHCDSJWNFXJBOZ-YTMVLYRLSA-N

External links


168317942

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. 5

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 492.22 g/mol
HBA 7
HBD 3
HBA + HBD 10
AlogP 5.02
TPSA 86.55
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 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2009037343 5 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.52
WO2009037343 5 MDM2
Q00987
Cellular assay Proliferation assay A2780 cells pIC50 (half maximal inhibitory concentration, -log10) 5.59
Ta Structure Name Drugbank ID
0.4396 (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE DB07113
0.4204 Etrasimod DB14766
0.4174 TACRINE(8)-4-AMINOQUINOLINE DB04616
0.4174 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM DB04617
0.4107 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE DB07940
0.4103 Olodaterol DB09080
0.4055 9-N-Phenylmethylamino-Tacrine DB03672
0.4054 6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE DB07174
0.4046 Bucindolol DB12752
0.4044 Frovatriptan DB00998
0.4042 (1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAPHTYRIDIN-5-YLOXY)-EHYLAMINE DB07204
0.4034 1-(CYCLOHEXYLAMINO)-3-(6-METHYL-3,4-DIHYDRO-1H-CARBAZOL-9(2H)-YL)PROPAN-2-OL DB07061
0.4014 Lifirafenib DB14773
0.3992 Neratinib DB11828
0.3991 Quinisocaine DB13683