iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1266

Identifiers

  • Canonical SMILES: 
    CC(C)(C)NC(=O)[C@@H]1[C@@H](OC2([C@@H]1C(O)=O)C(=O)c1ccccc1C2=O)c1ccc(Cl)c(Cl)c1
  • IUPAC name: 
    4'-(tert-butylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid
  • InChi: 
    InChI=1S/C24H21Cl2NO6/c1-23(2,3)27-21(30)16-17(22(31)32)24(19(28)12-6-4-5-7-13(12)20(24)29)33-18(16)11-8-9-14(25)15(26)10-11/h4-10,16-18H,1-3H3,(H,27,30)(H,31,32)/t16-,17-,18-/m0/s1
  • InChiKey: 
    HYVGWFKZIHKIQE-BZSNNMDCSA-N

External links


44424318
CHEMBL1207304
25054977

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. 8

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
E2 / E1 5.68 human papilloma virus infection Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 489.07 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 3.83
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 8 VE2
P06790 		VE1
P06789 		Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.68
Ta Structure Name Drugbank ID
0.6832 Bilh 434 DB04330
0.5304 2,5-dibenzyloxy-3-hydroxy-hexanedioic acid bis-[(2-hydroxy-indan-1-yl)-amide] DB04190
0.5215 N,N-[2,5-O-Dibenzyl-glucaryl]-DI-[1-amino-indan-2-OL] DB01887
0.5109 VTP-27999 DB12416
0.5106 N,N-[2,5-O-di-2-fluoro-benzyl-glucaryl]-di-[1-amino-indan-2-ol] DB02629
0.5078 Inhibitor BEA388 DB04255
0.4968 Cocaine DB00907
0.4968 Benzoylecgonine DB01515
0.4901 Tesofensine DB06156
0.4830 Alphameprodine DB01499
0.4830 Betameprodine DB01552
0.4750 (3S)-Tetrahydro-3-furanyl {(2S,3S)-4-[(2S,4R)-4-{(1S,2R)-2-[(S)-amino(hydroxy)methoxy]-2,3-dihydro-1H-inden-1-yl}-2-benzyl-3-oxo-2-pyrrolidinyl]-3-hydroxy-1-phenyl-2-butanyl}carbamate DB01824
0.4698 Phenoperidine DB13605
0.4650 Benzethidine DB01518
0.4640 Haloperidol DB00502