iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1520

Identifiers

  • Canonical SMILES: 
    CC(C)c1cn(nn1)C(=O)NC[C@H](NC(=O)c1c(Cl)cc2CN(CCc2c1Cl)C(=O)c1cc2ccccn2n1)C(O)=O
  • InChi: 
    InChI=1S/C27H26Cl2N8O5/c1-14(2)21-13-37(34-32-21)27(42)30-11-20(26(40)41)31-24(38)22-18(28)9-15-12-35(8-6-17(15)23(22)29)25(39)19-10-16-5-3-4-7-36(16)33-19/h3-5,7,9-10,13-14,20H,6,8,11-12H2,1-2H3,(H,30,42)(H,31,38)(H,40,41)/t20-/m0/s1
  • InChiKey: 
    PFFMSFNTEGGFIS-FQEVSTJZSA-N

External links


168317957

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. 1w

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 8.15 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 612.14 g/mol
HBA 13
HBD 3
HBA + HBD 16
AlogP 3.23
TPSA 163.82
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 1w ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 8.15
Ta Structure Name Drugbank ID
0.4722 JNJ-54175446 DB15358
0.4510 PF-06821497 DB14799
0.4391 Lifitegrast DB11611
0.4261 Tadalafil DB00820
0.4248 CEP-9722 DB14882
0.4223 Proglumetacin DB13527
0.4222 Histrelin DB06788
0.4202 1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole DB04030
0.4190 Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate DB03744
0.4172 ONO-2952 DB14802
0.4106 Saquinavir DB01232
0.4097 Taspoglutide DB14027
0.4091 Telinavir DB12178
0.4083 Cotadutide DB15194
0.4082 Virginiamycin S1 DB04805