iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 961

Identifiers

  • Canonical SMILES: 
    OC(=O)[C@@H]1[C@@H]([C@@H](OC11C(=O)c2ccccc2C1=O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccccc1
  • IUPAC name: 
    (3'R,4'S,5'R)-5'-(3,4-dichlorophenyl)-1,3-dioxo-4'-(phenylcarbamoyl)spiro[indene-2,2'-oxolane]-3'-carboxylic acid
  • InChi: 
    InChI=1S/C26H17Cl2NO6/c27-17-11-10-13(12-18(17)28)21-19(24(32)29-14-6-2-1-3-7-14)20(25(33)34)26(35-21)22(30)15-8-4-5-9-16(15)23(26)31/h1-12,19-21H,(H,29,32)(H,33,34)/t19-,20-,21-/m0/s1
  • InChiKey: 
    VOSPXHWNZRLNMS-ACRUOGEOSA-N

External links


44424316
CHEMBL1206151
25055700

External search

Bibliography (1)

Publication Name
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. 7

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
E2 / E1 6.17 human papilloma virus infection Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 509.04 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 4.80
TPSA 109.77
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
12852961 7 VE2
P06790 		VE1
P06789 		Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.17
Ta Structure Name Drugbank ID
0.7868 Bilh 434 DB04330
0.4641 Simenepag isopropyl DB12977
0.4604 METHYL 3-CHLORO-2-{3-[(2,5-DIHYDROXY-4-METHOXYPHENYL)AMINO]-3-OXOPROPYL}-4,6-DIHYDROXYBENZOATE DB08464
0.4596 2,5-dibenzyloxy-3-hydroxy-hexanedioic acid bis-[(2-hydroxy-indan-1-yl)-amide] DB04190
0.4541 Tolvaptan DB06212
0.4532 N,N-[2,5-O-Dibenzyl-glucaryl]-DI-[1-amino-indan-2-OL] DB01887
0.4439 N,N-[2,5-O-di-2-fluoro-benzyl-glucaryl]-di-[1-amino-indan-2-ol] DB02629
0.4429 Inhibitor BEA388 DB04255
0.4428 VTP-27999 DB12416
0.4382 Milademetan DB15257
0.4369 SAR-405838 DB12541
0.4279 Lorajmine DB13651
0.4270 Linrodostat DB14986
0.4269 Cocaine DB00907
0.4269 Benzoylecgonine DB01515