iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 397

Identifiers

  • Canonical SMILES: 
    CC[C@@]1(C)CN(CCc2c[nH]c3ccccc23)c2ccc(Nc3ccnc4[C@H](O)CCc34)cc2O1
  • IUPAC name: 
    4-[[2-ethyl-4-[2-(1H-indol-3-yl)ethyl]-2-methyl-3H-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
  • InChi: 
    InChI=1S/C29H32N4O2/c1-3-29(2)18-33(15-13-19-17-31-23-7-5-4-6-21(19)23)25-10-8-20(16-27(25)35-29)32-24-12-14-30-28-22(24)9-11-26(28)34/h4-8,10,12,14,16-17,26,31,34H,3,9,11,13,15,18H2,1-2H3,(H,30,32)/t26-,29+/m1/s1
  • InChiKey: 
    JSRQFJDQHITLFG-UHSQPCAPSA-N

External links


168318300

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. 27

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 468.25 g/mol
HBA 6
HBD 3
HBA + HBD 9
AlogP 5.32
TPSA 73.41
RB 6
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 27 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.00
WO2009037343 27 MDM2
Q00987
Cellular assay Proliferation assay A2780 cells pIC50 (half maximal inhibitory concentration, -log10) 5.29
Ta Structure Name Drugbank ID
0.4974 TACRINE(8)-4-AMINOQUINOLINE DB04616
0.4974 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM DB04617
0.4663 Bucindolol DB12752
0.4646 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE DB07940
0.4646 Frovatriptan DB00998
0.4607 9-N-Phenylmethylamino-Tacrine DB03672
0.4601 (1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAPHTYRIDIN-5-YLOXY)-EHYLAMINE DB07204
0.4597 1-(CYCLOHEXYLAMINO)-3-(6-METHYL-3,4-DIHYDRO-1H-CARBAZOL-9(2H)-YL)PROPAN-2-OL DB07061
0.4546 Olodaterol DB09080
0.4531 Quinisocaine DB13683
0.4506 (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE DB07113
0.4504 Etrasimod DB14766
0.4481 Mapracorat DB12041
0.4460 (R)-tacrine(10)-hupyridone DB04614
0.4460 (S)-tacrine(10)-hupyridone DB04615