iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1397

Identifiers

  • Canonical SMILES: 
    CS(=O)(=O)N1CC[C@@H](C1)C(=O)NC[C@H](NC(=O)c1c(Cl)cc2CN(CCc2c1Cl)C(=O)c1ccc2ccoc2c1)C(O)=O
  • InChi: 
    InChI=1S/C28H28Cl2N4O8S/c1-43(40,41)34-8-4-17(14-34)25(35)31-12-21(28(38)39)32-26(36)23-20(29)10-18-13-33(7-5-19(18)24(23)30)27(37)16-3-2-15-6-9-42-22(15)11-16/h2-3,6,9-11,17,21H,4-5,7-8,12-14H2,1H3,(H,31,35)(H,32,36)(H,38,39)/t17-,21-/m0/s1
  • InChiKey: 
    BQWYMLWHRMXUTJ-UWJYYQICSA-N

External links


168317980

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. 1alpha

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 6.00 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 650.10 g/mol
HBA 12
HBD 3
HBA + HBD 15
AlogP 1.11
TPSA 166.33
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
21109434 1alpha ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.00
Ta Structure Name Drugbank ID
0.6482 Lifitegrast DB11611
0.4392 N-[(2S)-4-Methyl-1-oxo-1-{[(4S)-3-oxo-1-(2-pyridinylsulfonyl)-4-azepanyl]amino}-2-pentanyl]-1-benzofuran-2-carboxamide DB03642
0.4375 Relacatib DB06367
0.4370 L-756423 DB02009
0.4356 Semagacestat DB12463
0.4342 SP-876 DB03558
0.4244 (2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid DB03605
0.4210 (2s)-2-[(5-Benzofuran-2-Yl-Thiophen-2-Ylmethyl)-(2,4-Dichloro-Benzoyl)-Amino]-3-Phenyl-Propionic Acid DB02331
0.4186 Icatibant DB06196
0.4178 Quinaprilat DB14217
0.4156 2-(11-{2-[Benzenesulfonyl-(3-Methyl-Butyl)-Amino]-1-Hydroxy-Ethyl}-6,9-Dioxo-2-Oxa-7,10-Diaza-Bicyclo[11.2.2]Heptadeca-1(16),13(17),14-Trien-8-Yl)-Acetamide, Inhibitor 2 DB02411
0.4118 Abarelix DB00106
0.4070 4-chloro-N-(3-methoxypropyl)-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzamide DB08344
0.4059 (R)-Praziquantel DB11749
0.4059 Praziquantel DB01058