iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 380

Identifiers

  • Canonical SMILES: 
    O[C@H]1CCc2c1nccc2Nc1ccc2N(CCc3csc4ccccc34)CCOc2c1
  • IUPAC name: 
    4-[[4-[2-(1-benzothiophen-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
  • InChi: 
    InChI=1S/C26H25N3O2S/c30-23-8-6-20-21(9-11-27-26(20)23)28-18-5-7-22-24(15-18)31-14-13-29(22)12-10-17-16-32-25-4-2-1-3-19(17)25/h1-5,7,9,11,15-16,23,30H,6,8,10,12-14H2,(H,27,28)/t23-/m0/s1
  • InChiKey: 
    NJSQJPLMIGQVOH-QHCPKHFHSA-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. 12

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 443.17 g/mol
HBA 5
HBD 2
HBA + HBD 7
AlogP 4.87
TPSA 57.62
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 12 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.52
WO2009037343 12 MDM2
Q00987
Cellular assay Proliferation assay A2780 cells pIC50 (half maximal inhibitory concentration, -log10) 5.43
Ta Structure Name Drugbank ID
0.4434 TACRINE(8)-4-AMINOQUINOLINE DB04616
0.4434 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM DB04617
0.4286 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE DB07940
0.4236 9-N-Phenylmethylamino-Tacrine DB03672
0.4236 Quinisocaine DB13683
0.4226 (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE DB07113
0.4208 Olodaterol DB09080
0.4128 Etrasimod DB14766
0.4089 Mapracorat DB12041
0.4031 Ipidacrine DB13668
0.4023 3,8-Diamino-6-Phenyl-5-[6-[1-[2-[(1,2,3,4-Tetrahydro-9-Acridinyl)Amino]Ethyl]-1h-1,2,3-Triazol-5-Yl]Hexyl]-Phenanthridinium DB03005
0.4008 3,8-Diamino-6-Phenyl-5-[6-[1-[2-[(1,2,3,4-Tetrahydro-9-Acridinyl)Amino]Ethyl]-1h-1,2,3-Triazol-4-Yl]Hexyl]-Phenanthridinium DB02226
0.3976 6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE DB07174
0.3942 (5S)-5-(2-amino-2-oxoethyl)-4-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidine-2-carboxamide DB07397
0.3933 Nadifloxacin DB12447