iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1531

Identifiers

  • Canonical SMILES: 
    Cc1ccc2ccc([C@H](Nc3ccccc3)c3ccccc3)c(O)c2n1
  • IUPAC name: 
    7-[anilino(phenyl)methyl]-2-methylquinolin-8-ol
  • InChi: 
    InChI=1S/C23H20N2O/c1-16-12-13-18-14-15-20(23(26)22(18)24-16)21(17-8-4-2-5-9-17)25-19-10-6-3-7-11-19/h2-15,21,25-26H,1H3/t21-/m1/s1
  • InChiKey: 
    WEENRMPCSWFMTE-OAQYLSRUSA-N

External links


92160481
218002

External search

Bibliography (1)

Publication Name
Lu Y, Nikolovska-Coleska Z, Fang X, Gao W, Shangary S, Qiu S, Qin D, Wang S. . Discovery of a nanomolar inhibitor of the human murine double minute 2 (MDM2)-p53 interaction through an integrated, virtual database screening strategy. Journal of medicinal chemistry. 4

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.92 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 340.16 g/mol
HBA 3
HBD 2
HBA + HBD 5
AlogP 4.94
TPSA 45.15
RB 4
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
16789731 4 MDM2
Q00987
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.92
Ta Structure Name Drugbank ID
0.5149 Talnetant DB06429
0.5138 PBT-1033 DB05565
0.4947 Deacetylbisacodyl DB14232
0.4752 Chlorquinaldol DB13306
0.4715 4-({[4-(3-METHYLBENZOYL)PYRIDIN-2-YL]AMINO}METHYL)BENZENECARBOXIMIDAMIDE DB07809
0.4702 Vatalanib DB04879
0.4690 Moxaverine DB12251
0.4651 5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide DB07315
0.4649 Papaverine DB01113
0.4592 Tilbroquinol DB13222
0.4444 Amodiaquine DB00613
0.4392 Bufotenine DB01445
0.4338 Oxypertine DB13403
0.4336 3-{3-[(DIMETHYLAMINO)METHYL]-1H-INDOL-7-YL}PROPAN-1-OL DB08447
0.4336 Ivacaftor DB08820