iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 547

Identifiers

  • Canonical SMILES: 
    CS(=O)(=O)c1nc(c[nH]1)C(=O)NC[C@H](NC(=O)c1c(Cl)cc2CN(CCc2c1Cl)C(=O)c1ccc2ccoc2c1)C(O)=O
  • InChi: 
    InChI=1S/C27H23Cl2N5O8S/c1-43(40,41)27-31-10-18(33-27)23(35)30-11-19(26(38)39)32-24(36)21-17(28)8-15-12-34(6-4-16(15)22(21)29)25(37)14-3-2-13-5-7-42-20(13)9-14/h2-3,5,7-10,19H,4,6,11-12H2,1H3,(H,30,35)(H,31,33)(H,32,36)(H,38,39)/t19-/m0/s1
  • InChiKey: 
    YVXNJRGOHDHQAT-IBGZPJMESA-N

External links


168318173

External search

Bibliography (1)

Publication Name
Zhong M, Hanan EJ, Shen W, Bui M, Arkin MR, Barr KJ, Evanchik MJ, Hoch U, Hyde J, Martell JR, Oslob JD, Paulvannan K, Prabhu S, Silverman JA, Wright J, Yu CH, Zhu J, Flanagan WM. . Structure-activity relationship (SAR) of the α-amino acid residue of potent tetrahydroisoquinoline (THIQ)-derived LFA-1/ICAM-1 antagonists. Bioorganic & medicinal chemistry letters. 1x

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 7.52 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 647.06 g/mol
HBA 13
HBD 4
HBA + HBD 17
AlogP 1.84
TPSA 191.77
RB 8
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
21109434 1x ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.52
Ta Structure Name Drugbank ID
0.6140 Lifitegrast DB11611
0.4583 Alosetron DB00969
0.4343 PF-06821497 DB14799
0.4219 Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate DB03744
0.4162 Dactinomycin DB00970
0.4050 Virginiamycin S1 DB04805
0.4008 Eluxadoline DB09272
0.4000 L-778123 DB07227
0.3993 Histrelin DB06788
0.3960 Saquinavir DB01232
0.3930 PF-03463275 DB11993
0.3913 Taspoglutide DB14027
0.3911 [(3S)-3-(Methylcarbamoyl)-2-{[(2-methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-7-isoquinolinyl]sulfamic acid DB06887
0.3911 [(3R)-3-(Methylcarbamoyl)-2-{[(2-methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-7-isoquinolinyl]sulfamic acid DB07719
0.3910 Cipargamin DB12306