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iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 7

Identifiers

  • Canonical SMILES: 
    Cc1cc2CN(CCc2c(C)c1C(=O)N[C@@H](CNC(=O)c1cccs1)C(O)=O)C(=O)c1ccc(Cl)cc1
  • InChi: 
    InChI=1S/C27H26ClN3O5S/c1-15-12-18-14-31(26(34)17-5-7-19(28)8-6-17)10-9-20(18)16(2)23(15)25(33)30-21(27(35)36)13-29-24(32)22-4-3-11-37-22/h3-8,11-12,21H,9-10,13-14H2,1-2H3,(H,29,32)(H,30,33)(H,35,36)/t21-/m0/s1
  • InChiKey: 
    YATCZKNVHQPYSO-NRFANRHFSA-N

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. 6g

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 7.66 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 539.13 g/mol
HBA 8
HBD 3
HBA + HBD 11
AlogP 4.22
TPSA 115.81
RB 7
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle