iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2

Identifiers

  • Canonical SMILES: 
    NC(=N)N[C@H](C1CCCCC1)C(=O)NCC(=O)N1CCC(CC1)c1cc(n[nH]1)-c1ccc(Cl)cc1Cl
  • IUPAC name: 
    (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide
  • InChi: 
    InChI=1S/C25H33Cl2N7O2/c26-17-6-7-18(19(27)12-17)21-13-20(32-33-21)15-8-10-34(11-9-15)22(35)14-30-24(36)23(31-25(28)29)16-4-2-1-3-5-16/h6-7,12-13,15-16,23H,1-5,8-11,14H2,(H,30,36)(H,32,33)(H4,28,29,31)/t23-/m1/s1
  • InChiKey: 
    CRBHPAAKAZMYPT-HSZRJFAPSA-N

External links


11156875
CHEMBL106518
9331983

External search

Bibliography (1)

Publication Name
Raimundo BC, Oslob JD, Braisted AC, Hyde J, McDowell RS, Randal M, Waal ND, Wilkinson J, Yu CH, Arkin MR. . Integrating fragment assembly and biophysical methods in the chemical advancement of small-molecule antagonists of IL-2: an approach for inhibiting protein-protein interactions. Journal of medicinal chemistry. 15a

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
IL2 / IL2R 5.00 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 533.21 g/mol
HBA 9
HBD 6
HBA + HBD 15
AlogP 2.89
TPSA 139.99
RB 7
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle