iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 408

Identifiers

  • Canonical SMILES: 
    OC(=O)[C@@H]1[C@@H]([C@@H](OC11C(=O)c2ccccc2C1=O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc2OCOc2c1
  • IUPAC name: 
    4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid
  • InChi: 
    InChI=1S/C27H17Cl2NO8/c28-16-7-5-12(9-17(16)29)22-20(25(33)30-13-6-8-18-19(10-13)37-11-36-18)21(26(34)35)27(38-22)23(31)14-3-1-2-4-15(14)24(27)32/h1-10,20-22H,11H2,(H,30,33)(H,34,35)/t20-,21-,22-/m0/s1
  • InChiKey: 
    SCNAEUUVEJJBIN-FKBYEOEOSA-N

External links


44424314
CHEMBL1207299
25060503

External search

Bibliography (2)

Publication Name
White PW, Titolo S, Brault K, Thauvette L, Pelletier A, Welchner E, Bourgon L, Doyon L, Ogilvie WW, Yoakim C, Cordingley MG, Archambault J. . Inhibition of human papillomavirus DNA replication by small molecule antagonists of the E1-E2 protein interaction. The Journal of biological chemistry. 2
Yoakim C, Ogilvie WW, Goudreau N, Naud J, Haché B, O'Meara JA, Cordingley MG, Archambault J, White PW. . Discovery of the first series of inhibitors of human papillomavirus type 11: inhibition of the assembly of the E1-E2-Origin DNA complex. Bioorganic & medicinal chemistry letters. 6

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 0 0 0

Targets

PPI family Best activity Diseases MMoA
E2 / E1 6.46 human papilloma virus infection Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 553.03 g/mol
HBA 9
HBD 2
HBA + HBD 11
AlogP 4.42
TPSA 128.23
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
2 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
12730224 2 VE2
P06790 		VE1
P06789 		Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.46
12852961 6 VE2
P06790 		VE1
P06789 		Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.46
Ta Structure Name Drugbank ID
0.7318 Bilh 434 DB04330
0.5140 METHYL 3-CHLORO-2-{3-[(2,5-DIHYDROXY-4-METHOXYPHENYL)AMINO]-3-OXOPROPYL}-4,6-DIHYDROXYBENZOATE DB08464
0.4410 Avilamycin DB11375
0.4280 Omacetaxine mepesuccinate DB04865
0.4206 Idasanutlin DB12325
0.4195 Simenepag isopropyl DB12977
0.4181 C-1027 Aromatized chromophore DB03933
0.4163 Aripiprazole lauroxil DB14185
0.4161 Methoserpidine DB13631
0.4156 Rocaglamide DB15495
0.4146 Balhimycin DB04111
0.4146 Reserpine DB00206
0.4126 Proglumetacin DB13527
0.4118 Deserpidine DB01089
0.4115 (2S)-2-amino-5-oxo-5-[(4-phenylmethoxyphenyl)amino]pentanoic acid DB07102