iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1109

Identifiers

  • Canonical SMILES: 
    CCNc1cc(O)c(SSc2cc(C)c(NCC)cc2O)cc1C
  • IUPAC name: 
    5-(ethylamino)-2-[[4-(ethylamino)-2-hydroxy-5-methylphenyl]disulfanyl]-4-methylphenol
  • InChi: 
    InChI=1S/C18H24N2O2S2/c1-5-19-13-9-15(21)17(7-11(13)3)23-24-18-8-12(4)14(20-6-2)10-16(18)22/h7-10,19-22H,5-6H2,1-4H3
  • InChiKey: 
    MXZJVGASZOPOCI-UHFFFAOYSA-N

External links


1354144
1134527

External search

Bibliography (1)

Publication Name
Bowman AL, Nikolovska-Coleska Z, Zhong H, Wang S, Carlson HA. . Small molecule inhibitors of the MDM2-p53 interaction discovered by ensemble-based receptor models. Journal of the American Chemical Society. 2

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.54 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 364.13 g/mol
HBA 4
HBD 4
HBA + HBD 8
AlogP 4.65
TPSA 64.52
RB 7
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
17902662 2 MDM2
Q00987
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.54
Ta Structure Name Drugbank ID
0.4507 Edrophonium DB01010
0.3727 (3R)-8-(dioxidosulfanyl)-3-methyl-1,2,3,4-tetrahydroquinoline DB07016
0.3608 Acediasulfone DB08926
0.3592 3-(4-DIETHYLAMINO-2-HYDROXY-PHENYL)-2-METHYL-PROPIONIC ACID DB07668
0.3585 Caldaret DB06231
0.3548 Crotamiton DB00265
0.3500 Acetaminophen DB00316
0.3478 N-acetylsulfanilyl chloride DB12337
0.3478 Lidocaine DB00281
0.3475 (3R,4S)-1-(3,4-DIMETHOXYPHENYL)-3-(3-METHYLPHENYL)PIPERIDIN-4-AMINE DB07851
0.3465 N-[4-(benzyloxy)phenyl]glycinamide DB07099
0.3459 Xipamide DB13803
0.3454 Phentolamine DB00692
0.3448 Methotrimeprazine DB01403
0.3445 Sitamaquine DB04909