iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 159

Identifiers

  • Canonical SMILES: 
    Cc1cccc2c(CCN3CC4(CCCCC4)Oc4cc(Nc5ccnc6[C@H](O)CCc56)ccc34)c[nH]c12
  • IUPAC name: 
    4-[[4-[2-(7-methyl-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/C32H36N4O2/c1-21-6-5-7-24-22(19-34-30(21)24)13-17-36-20-32(14-3-2-4-15-32)38-29-18-23(8-10-27(29)36)35-26-12-16-33-31-25(26)9-11-28(31)37/h5-8,10,12,16,18-19,28,34,37H,2-4,9,11,13-15,17,20H2,1H3,(H,33,35)/t28-/m1/s1
  • InChiKey: 
    YPEZRWNIRUBSIP-MUUNZHRXSA-N

External links


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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. 25

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 508.28 g/mol
HBA 6
HBD 3
HBA + HBD 9
AlogP 6.33
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 25 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.52
WO2009037343 25 MDM2
Q00987
Cellular assay Proliferation assay A2780 cells pIC50 (half maximal inhibitory concentration, -log10) 5.25
Ta Structure Name Drugbank ID
0.5051 TACRINE(8)-4-AMINOQUINOLINE DB04616
0.5051 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM DB04617
0.4684 18-methoxycoronaridine DB15096
0.4679 1-(CYCLOHEXYLAMINO)-3-(6-METHYL-3,4-DIHYDRO-1H-CARBAZOL-9(2H)-YL)PROPAN-2-OL DB07061
0.4650 Metoserpate DB11530
0.4638 Cebranopadol DB12830
0.4605 Yohimbine DB01392
0.4596 Hydroquinine DB13718
0.4596 Hydroquinidine DB15300
0.4550 (1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAPHTYRIDIN-5-YLOXY)-EHYLAMINE DB07204
0.4542 (R)-tacrine(10)-hupyridone DB04614
0.4542 (S)-tacrine(10)-hupyridone DB04615
0.4522 Etrasimod DB14766
0.4516 Nicergoline DB00699
0.4457 N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZEPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE DB08031