iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1465

Identifiers

  • Canonical SMILES: 
    OCc1cc(Nc2ccc3N(CCc4c[nH]c5ccccc45)CCOc3c2)ccn1
  • IUPAC name: 
    [4-[[4-[2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]pyridin-2-yl]methanol
  • InChi: 
    InChI=1S/C24H24N4O2/c29-16-20-13-19(7-9-25-20)27-18-5-6-23-24(14-18)30-12-11-28(23)10-8-17-15-26-22-4-2-1-3-21(17)22/h1-7,9,13-15,26,29H,8,10-12,16H2,(H,25,27)
  • InChiKey: 
    SJVHAVXPNJDJPK-UHFFFAOYSA-N

External links


25231045

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. 22

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 400.19 g/mol
HBA 6
HBD 3
HBA + HBD 9
AlogP 3.40
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 22 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.00
WO2009037343 22 MDM2
Q00987
Cellular assay Proliferation assay A2780 cells pIC50 (half maximal inhibitory concentration, -log10) 5.64
Ta Structure Name Drugbank ID
0.5778 Serdemetan DB12027
0.5000 Bucindolol DB12752
0.4969 Oxypertine DB13403
0.4964 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.4830 Melatonin DB01065
0.4823 5-methoxy-N,N-dimethyltryptamine DB14010
0.4815 Bisoxatin DB09219
0.4749 Olodaterol DB09080
0.4728 (1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAPHTYRIDIN-5-YLOXY)-EHYLAMINE DB07204
0.4671 Bisoxatin acetate DB14654
0.4621 N-acetylserotonin DB04275
0.4606 Idalopirdine DB11957
0.4604 Bufotenine DB01445
0.4583 Dipropyl-4-hydroxytryptamine DB13990
0.4570 (R)-pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol DB07258