iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 860

Identifiers

  • Canonical SMILES: 
    CC(C)c1cn(nn1)C(=O)NC[C@H](NC(=O)c1c(Cl)cc2CN(CCc2c1Cl)C(=O)c1cc2ccccc2o1)C(O)=O
  • InChi: 
    InChI=1S/C28H26Cl2N6O6/c1-14(2)20-13-36(34-33-20)28(41)31-11-19(27(39)40)32-25(37)23-18(29)9-16-12-35(8-7-17(16)24(23)30)26(38)22-10-15-5-3-4-6-21(15)42-22/h3-6,9-10,13-14,19H,7-8,11-12H2,1-2H3,(H,31,41)(H,32,37)(H,39,40)/t19-/m0/s1
  • InChiKey: 
    GYVWYRULTQYYOJ-IBGZPJMESA-N

External links


168318051

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. 1u

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 8.30 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 3.40
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 1u ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 8.30
Ta Structure Name Drugbank ID
0.4904 Lifitegrast DB11611
0.4423 L-756423 DB02009
0.4302 Bradanicline DB06090
0.4147 JNJ-54175446 DB15358
0.4107 N-[(Furan-2-Yl)Carbonyl]-(S)-Leucyl-(R)-[1-Amino-2(1h-Indol-3-Yl)Ethyl]-Phosphonic Acid DB02046
0.4034 PF-06821497 DB14799
0.4027 (2s)-2-[(5-Benzofuran-2-Yl-Thiophen-2-Ylmethyl)-(2,4-Dichloro-Benzoyl)-Amino]-3-Phenyl-Propionic Acid DB02331
0.3976 Piromelatine DB12288
0.3954 Proglumetacin DB13527
0.3946 Histrelin DB06788
0.3918 Taspoglutide DB14027
0.3904 Cotadutide DB15194
0.3896 Uprosertib DB11969
0.3854 Icatibant DB06196
0.3836 Afamelanotide DB04931