iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1539

Identifiers

  • Canonical SMILES: 
    CC1(C)CN(CCc2c[nH]c3ccccc23)c2ccc(Nc3ccnc4[C@@H](O)CCc34)cc2O1
  • IUPAC name: 
    4-[[4-[2-(1H-indol-3-yl)ethyl]-2,2-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
  • InChi: 
    InChI=1S/C28H30N4O2/c1-28(2)17-32(14-12-18-16-30-22-6-4-3-5-20(18)22)24-9-7-19(15-26(24)34-28)31-23-11-13-29-27-21(23)8-10-25(27)33/h3-7,9,11,13,15-16,25,30,33H,8,10,12,14,17H2,1-2H3,(H,29,31)/t25-/m0/s1
  • InChiKey: 
    FXVFQWKPIVYPNN-VWLOTQADSA-N

External links


168317952

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. 77

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.66 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 454.24 g/mol
HBA 6
HBD 3
HBA + HBD 9
AlogP 4.79
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 77 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.52
WO2009037343 77 MDM2
Q00987
Cellular assay Proliferation assay A2780 cells pIC50 (half maximal inhibitory concentration, -log10) 5.66
Ta Structure Name Drugbank ID
0.4919 TACRINE(8)-4-AMINOQUINOLINE DB04616
0.4919 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM DB04617
0.4817 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE DB07940
0.4783 9-N-Phenylmethylamino-Tacrine DB03672
0.4703 Quinisocaine DB13683
0.4681 Bucindolol DB12752
0.4663 Frovatriptan DB00998
0.4643 Serdemetan DB12027
0.4634 (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE DB07113
0.4615 (1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAPHTYRIDIN-5-YLOXY)-EHYLAMINE DB07204
0.4583 Etrasimod DB14766
0.4559 Olodaterol DB09080
0.4541 1-(CYCLOHEXYLAMINO)-3-(6-METHYL-3,4-DIHYDRO-1H-CARBAZOL-9(2H)-YL)PROPAN-2-OL DB07061
0.4454 6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE DB07174
0.4413 Ipidacrine DB13668