iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1016

Identifiers

  • Canonical SMILES: 
    Cc1cc2CN(CCc2c(C)c1C(=O)N[C@@H](CNC(=O)c1cccs1)C(O)=O)C(=O)c1cc2ccccc2o1
  • InChi: 
    InChI=1S/C29H27N3O6S/c1-16-12-19-15-32(28(35)23-13-18-6-3-4-7-22(18)38-23)10-9-20(19)17(2)25(16)27(34)31-21(29(36)37)14-30-26(33)24-8-5-11-39-24/h3-8,11-13,21H,9-10,14-15H2,1-2H3,(H,30,33)(H,31,34)(H,36,37)/t21-/m0/s1
  • InChiKey: 
    ALFPJONYRNTLMZ-NRFANRHFSA-N

External links


168318109

External search

Bibliography (1)

Publication Name
Zhong M, Shen W, Barr KJ, Arbitrario JP, Arkin MR, Bui M, Chen T, Cunningham BC, Evanchik MJ, Hanan EJ, Hoch U, Huen K, Hyde J, Kumer JL, Lac T, Lawrence CE, Martell JR, Oslob JD, Paulvannan K, Prabhu S, Silverman JA, Wright J, Yu CH, Zhu J, Flanagan WM. . Discovery of tetrahydroisoquinoline (THIQ) derivatives as potent and orally bioavailable LFA-1/ICAM-1 antagonists. Bioorganic & medicinal chemistry letters. 6s

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
0 1 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 545.16 g/mol
HBA 9
HBD 3
HBA + HBD 12
AlogP 3.69
TPSA 128.95
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 0 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
20655213 6s ITAL
P20701
Cellular assay hut-78 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 8.30
Ta Structure Name Drugbank ID
0.5148 (2s)-2-[(5-Benzofuran-2-Yl-Thiophen-2-Ylmethyl)-(2,4-Dichloro-Benzoyl)-Amino]-3-Phenyl-Propionic Acid DB02331
0.5024 Bradanicline DB06090
0.4954 L-756423 DB02009
0.4953 Ibodutant DB12042
0.4720 PF-00356231 DB03367
0.4716 Lifitegrast DB11611
0.4667 N-[2-(2-methyl-1H-indol-3-yl)ethyl]thiophene-2-carboxamide DB08235
0.4602 (2S,4S,5R)-2-ISOBUTYL-5-(2-THIENYL)-1-[4-(TRIFLUOROMETHYL)BENZOYL]PYRROLIDINE-2,4-DICARBOXYLIC ACID DB07200
0.4518 Encenicline DB11726
0.4474 2-[(1R)-2-carboxy-1-(naphthalen-1-ylmethyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid DB08731
0.4473 N-[(Furan-2-Yl)Carbonyl]-(S)-Leucyl-(R)-[1-Amino-2(1h-Indol-3-Yl)Ethyl]-Phosphonic Acid DB02046
0.4421 2-[(1R)-1-carboxy-2-naphthalen-1-ylethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid DB06922
0.4339 Icatibant DB06196
0.4333 Furoyl-Leucine DB02215
0.4330 ORM-12741 DB12057