iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 20

Identifiers

  • Canonical SMILES:
    CC(C)C[C@@H](NC(N)=N)C(=O)NCC(=O)N1CCC(CC1)c1cc(nn1C)-c1ccc(OCc2ccc(cc2)C(O)=O)c(Cl)c1Cl
  • IUPAC name:
    4-[[2,3-dichloro-4-[5-[1-[2-[[(2R)-2-(diaminomethylideneamino)-4-methylpentanoyl]amino]acetyl]piperidin-4-yl]-1-methylpyrazol-3-yl]phenoxy]methyl]benzoic acid
  • InChi:
    InChI=1S/C32H39Cl2N7O5/c1-18(2)14-24(38-32(35)36)30(43)37-16-27(42)41-12-10-20(11-13-41)25-15-23(39-40(25)3)22-8-9-26(29(34)28(22)33)46-17-19-4-6-21(7-5-19)31(44)45/h4-9,15,18,20,24H,10-14,16-17H2,1-3H3,(H,37,43)(H,44,45)(H4,35,36,38)/t24-/m1/s1
  • InChiKey:
    WWIPZQVVSVLGCO-XMMPIXPASA-N

External links


10952496

CHEMBL104594

9127715

External search

Bibliography (2)

Publication Name
Braisted AC, Oslob JD, Delano WL, Hyde J, McDowell RS, Waal N, Yu C, Arkin MR, Raimundo BC. . Discovery of a potent small molecule IL-2 inhibitor through fragment assembly. Journal of the American Chemical Society. 7
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. 33f

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 0 0 0

Targets

PPI family Best activity Diseases MMoA
IL2 / IL2R 6.70 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 671.24 g/mol
HBA 12
HBD 6
HBA + HBD 18
AlogP 2.24
TPSA 175.66
RB 12
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle