iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 192

Identifiers

  • Canonical SMILES: 
    C[C@@H]1CN(CCc2c[nH]c3ccccc23)c2ccc(Nc3ccnc(CO)c3)cc2O1
  • IUPAC name: 
    [4-[[4-[2-(1H-indol-3-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]amino]pyridin-2-yl]methanol
  • InChi: 
    InChI=1S/C25H26N4O2/c1-17-15-29(11-9-18-14-27-23-5-3-2-4-22(18)23)24-7-6-19(13-25(24)31-17)28-20-8-10-26-21(12-20)16-30/h2-8,10,12-14,17,27,30H,9,11,15-16H2,1H3,(H,26,28)/t17-/m1/s1
  • InChiKey: 
    STZTUORGNFWVQZ-QGZVFWFLSA-N

External links


168318319

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. 79

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 414.21 g/mol
HBA 6
HBD 3
HBA + HBD 9
AlogP 3.82
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 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2009037343 79 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.00
Ta Structure Name Drugbank ID
0.5735 Serdemetan DB12027
0.5062 Bucindolol DB12752
0.4939 Oxypertine DB13403
0.4930 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.4804 Olodaterol DB09080
0.4797 Melatonin DB01065
0.4789 5-methoxy-N,N-dimethyltryptamine DB14010
0.4785 Bisoxatin DB09219
0.4703 (1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAPHTYRIDIN-5-YLOXY)-EHYLAMINE DB07204
0.4653 Dipropyl-4-hydroxytryptamine DB13990
0.4643 Bisoxatin acetate DB14654
0.4589 N-acetylserotonin DB04275
0.4578 Idalopirdine DB11957
0.4576 Bazedoxifene DB06401
0.4571 Bufotenine DB01445