iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1281

Identifiers

  • Canonical SMILES: 
    C[C@@H]1CN(CCc2c[nH]c3ccccc23)c2c(F)cc(Nc3ccnc4[C@H](O)CCc34)cc2O1
  • IUPAC name: 
    4-[[5-fluoro-4-[2-(1H-indol-3-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
  • InChi: 
    InChI=1S/C27H27FN4O2/c1-16-15-32(11-9-17-14-30-22-5-3-2-4-19(17)22)27-21(28)12-18(13-25(27)34-16)31-23-8-10-29-26-20(23)6-7-24(26)33/h2-5,8,10,12-14,16,24,30,33H,6-7,9,11,15H2,1H3,(H,29,31)/t16-,24-/m1/s1
  • InChiKey: 
    NWOKQSRVTPTGPD-VOIUYBSRSA-N

External links


168318010

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. 32

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 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 458.21 g/mol
HBA 6
HBD 3
HBA + HBD 9
AlogP 4.66
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 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2009037343 32 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.52
Ta Structure Name Drugbank ID
0.4596 TACRINE(8)-4-AMINOQUINOLINE DB04616
0.4596 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM DB04617
0.4570 (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE DB07113
0.4510 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE DB07940
0.4467 9-N-Phenylmethylamino-Tacrine DB03672
0.4409 (1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAPHTYRIDIN-5-YLOXY)-EHYLAMINE DB07204
0.4394 Quinisocaine DB13683
0.4378 Bucindolol DB12752
0.4369 Frovatriptan DB00998
0.4323 Etrasimod DB14766
0.4309 Serdemetan DB12027
0.4286 Olodaterol DB09080
0.4273 1-(CYCLOHEXYLAMINO)-3-(6-METHYL-3,4-DIHYDRO-1H-CARBAZOL-9(2H)-YL)PROPAN-2-OL DB07061
0.4262 Cebranopadol DB12830
0.4227 Mapracorat DB12041