iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 652

Identifiers

  • Canonical SMILES: 
    CC(C)n1cnc(c1)C(=O)NC[C@H](NC(=O)c1c(Cl)cc2CN(CCc2c1Cl)C(=O)c1ccc(Cl)cc1)C(O)=O
  • InChi: 
    InChI=1S/C27H26Cl3N5O5/c1-14(2)35-12-21(32-13-35)24(36)31-10-20(27(39)40)33-25(37)22-19(29)9-16-11-34(8-7-18(16)23(22)30)26(38)15-3-5-17(28)6-4-15/h3-6,9,12-14,20H,7-8,10-11H2,1-2H3,(H,31,36)(H,33,37)(H,39,40)/t20-/m0/s1
  • InChiKey: 
    QMDPZLRSRDCFRL-FQEVSTJZSA-N

External links


168318145

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. 1n

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 6.77 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 605.10 g/mol
HBA 10
HBD 3
HBA + HBD 13
AlogP 3.08
TPSA 133.63
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 1n ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.77
Ta Structure Name Drugbank ID
0.5463 Alosetron DB00969
0.5294 PF-03463275 DB11993
0.5050 Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate DB03744
0.4958 Histrelin DB06788
0.4955 Lifitegrast DB11611
0.4926 L-778123 DB07227
0.4848 PF-232798 DB14813
0.4815 PF-06821497 DB14799
0.4728 (2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid DB03605
0.4644 CP-320626 DB03383
0.4608 Telinavir DB12178
0.4564 Taspoglutide DB14027
0.4549 (20S)-19,20,21,22-TETRAHYDRO-19-OXO-5H-18,20-ETHANO-12,14-ETHENO-6,10-METHENO-18H-BENZ[D]IMIDAZO[4,3-K][1,6,9,12]OXATRIAZA-CYCLOOCTADECOSINE-9-CARBONITRILE DB08674
0.4546 Cotadutide DB15194
0.4522 Eluxadoline DB09272