iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 874

Identifiers

  • Canonical SMILES: 
    O[C@@H]1CCc2c1nccc2Nc1ccc2N(CCc3c[nH]c4ccccc34)CC3(CCCCC3)Oc2c1
  • IUPAC name: 
    4-[[4-[2-(1H-indol-3-yl)ethyl]spiro[3H-1,4-benzoxazine-2,1'-cyclohexane]-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
  • InChi: 
    InChI=1S/C31H34N4O2/c36-28-11-9-24-26(12-16-32-30(24)28)34-22-8-10-27-29(18-22)37-31(14-4-1-5-15-31)20-35(27)17-13-21-19-33-25-7-3-2-6-23(21)25/h2-3,6-8,10,12,16,18-19,28,33,36H,1,4-5,9,11,13-15,17,20H2,(H,32,34)/t28-/m1/s1
  • InChiKey: 
    NGSSANCPKQDBLY-MUUNZHRXSA-N

External links


168318043

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. 29

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.29 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 494.27 g/mol
HBA 6
HBD 3
HBA + HBD 9
AlogP 5.82
TPSA 73.41
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 29 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.00
WO2009037343 29 MDM2
Q00987
Cellular assay Proliferation assay A2780 cells pIC50 (half maximal inhibitory concentration, -log10) 5.29
Ta Structure Name Drugbank ID
0.5077 TACRINE(8)-4-AMINOQUINOLINE DB04616
0.5077 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM DB04617
0.4703 18-methoxycoronaridine DB15096
0.4700 1-(CYCLOHEXYLAMINO)-3-(6-METHYL-3,4-DIHYDRO-1H-CARBAZOL-9(2H)-YL)PROPAN-2-OL DB07061
0.4669 Metoserpate DB11530
0.4658 Cebranopadol DB12830
0.4626 Yohimbine DB01392
0.4619 Hydroquinine DB13718
0.4619 Hydroquinidine DB15300
0.4570 (1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAPHTYRIDIN-5-YLOXY)-EHYLAMINE DB07204
0.4561 (R)-tacrine(10)-hupyridone DB04614
0.4561 (S)-tacrine(10)-hupyridone DB04615
0.4542 Etrasimod DB14766
0.4534 Nicergoline DB00699
0.4475 N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZEPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE DB08031