iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 454

Identifiers

  • Canonical SMILES: 
    CS(=O)(=O)c1ccc(o1)C(=O)NC[C@H](NC(=O)c1c(Cl)cc2CN(CCc2c1Cl)C(=O)c1ccc2ccoc2c1)C(O)=O
  • InChi: 
    InChI=1S/C28H23Cl2N3O9S/c1-43(39,40)22-5-4-20(42-22)25(34)31-12-19(28(37)38)32-26(35)23-18(29)10-16-13-33(8-6-17(16)24(23)30)27(36)15-3-2-14-7-9-41-21(14)11-15/h2-5,7,9-11,19H,6,8,12-13H2,1H3,(H,31,34)(H,32,35)(H,37,38)/t19-/m0/s1
  • InChiKey: 
    ZAOYBZVWLNWGFV-IBGZPJMESA-N

External links


168318208

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. 1y

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 8.92 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 647.05 g/mol
HBA 12
HBD 3
HBA + HBD 15
AlogP 2.03
TPSA 176.23
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 1y ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 8.92
Ta Structure Name Drugbank ID
0.6622 Lifitegrast DB11611
0.4549 L-756423 DB02009
0.4422 Bradanicline DB06090
0.4204 N-[(Furan-2-Yl)Carbonyl]-(S)-Leucyl-(R)-[1-Amino-2(1h-Indol-3-Yl)Ethyl]-Phosphonic Acid DB02046
0.4074 N-[(2S)-4-Methyl-1-oxo-1-{[(4S)-3-oxo-1-(2-pyridinylsulfonyl)-4-azepanyl]amino}-2-pentanyl]-1-benzofuran-2-carboxamide DB03642
0.4069 Uprosertib DB11969
0.4059 Relacatib DB06367
0.4025 Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate DB03744
0.4014 (2s)-2-[(5-Benzofuran-2-Yl-Thiophen-2-Ylmethyl)-(2,4-Dichloro-Benzoyl)-Amino]-3-Phenyl-Propionic Acid DB02331
0.3958 Piromelatine DB12288
0.3927 (2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid DB03605
0.3879 Histrelin DB06788
0.3849 Taspoglutide DB14027
0.3835 Cotadutide DB15194
0.3816 Quinaprilat DB14217