iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 377

Identifiers

  • Canonical SMILES: 
    O[C@@H]1CCc2c1nccc2Nc1ccc2N(CCc3c[nH]c4ccccc34)CC3(CCCC3)Oc2c1
  • IUPAC name: 
    4-[[4-[2-(1H-indol-3-yl)ethyl]spiro[3H-1,4-benzoxazine-2,1'-cyclopentane]-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
  • InChi: 
    InChI=1S/C30H32N4O2/c35-27-10-8-23-25(11-15-31-29(23)27)33-21-7-9-26-28(17-21)36-30(13-3-4-14-30)19-34(26)16-12-20-18-32-24-6-2-1-5-22(20)24/h1-2,5-7,9,11,15,17-18,27,32,35H,3-4,8,10,12-14,16,19H2,(H,31,33)/t27-/m1/s1
  • InChiKey: 
    PUKYLBUJJLZQTL-HHHXNRCGSA-N

External links


168318306

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. 28

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 480.25 g/mol
HBA 6
HBD 3
HBA + HBD 9
AlogP 5.38
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 28 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.52
WO2009037343 28 MDM2
Q00987
Cellular assay Proliferation assay A2780 cells pIC50 (half maximal inhibitory concentration, -log10) 5.31
Ta Structure Name Drugbank ID
0.5052 TACRINE(8)-4-AMINOQUINOLINE DB04616
0.5052 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM DB04617
0.4676 1-(CYCLOHEXYLAMINO)-3-(6-METHYL-3,4-DIHYDRO-1H-CARBAZOL-9(2H)-YL)PROPAN-2-OL DB07061
0.4612 (1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAPHTYRIDIN-5-YLOXY)-EHYLAMINE DB07204
0.4582 Etrasimod DB14766
0.4557 18-methoxycoronaridine DB15096
0.4537 (R)-tacrine(10)-hupyridone DB04614
0.4537 (S)-tacrine(10)-hupyridone DB04615
0.4527 Metoserpate DB11530
0.4518 Hydroquinine DB13718
0.4518 Hydroquinidine DB15300
0.4515 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE DB07940
0.4515 Frovatriptan DB00998
0.4511 Cebranopadol DB12830
0.4474 Yohimbine DB01392