iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 527

Identifiers

  • Canonical SMILES: 
    CC(C)c1cn(nn1)C(=O)NC[C@H](NC(=O)c1c(Cl)cc2CN(CCc2c1Cl)C(=O)c1ccc2ccoc2c1)C(O)=O
  • InChi: 
    InChI=1S/C28H26Cl2N6O6/c1-14(2)21-13-36(34-33-21)28(41)31-11-20(27(39)40)32-25(37)23-19(29)9-17-12-35(7-5-18(17)24(23)30)26(38)16-4-3-15-6-8-42-22(15)10-16/h3-4,6,8-10,13-14,20H,5,7,11-12H2,1-2H3,(H,31,41)(H,32,37)(H,39,40)/t20-/m0/s1
  • InChiKey: 
    DKVFEMGBAAXBFO-FQEVSTJZSA-N

External links


168318187

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. 1v

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 7.72 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 612.13 g/mol
HBA 12
HBD 3
HBA + HBD 15
AlogP 3.48
TPSA 159.66
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 1v ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.72
Ta Structure Name Drugbank ID
0.5620 Lifitegrast DB11611
0.4256 JNJ-54175446 DB15358
0.4190 PF-06821497 DB14799
0.3959 Proglumetacin DB13527
0.3880 Talmapimod DB05412
0.3879 Dactinomycin DB00970
0.3857 Icatibant DB06196
0.3854 Histrelin DB06788
0.3841 (2s)-2-[(5-Benzofuran-2-Yl-Thiophen-2-Ylmethyl)-(2,4-Dichloro-Benzoyl)-Amino]-3-Phenyl-Propionic Acid DB02331
0.3784 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1R)-1-(hydroxymethyl)propyl]acetamide DB07981
0.3784 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1S)-1-(hydroxymethyl)propyl]acetamide DB07984
0.3776 Taspoglutide DB14027
0.3772 (2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid DB03605
0.3763 Cotadutide DB15194
0.3736 L-756423 DB02009