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
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
15163192 15a IL2
P60568
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.00
Ta Structure Name Drugbank ID
0.7939 SP2456 DB03957
0.6419 4-[3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-YL]PIPERIDINE DB08061
0.6106 N(2)-carbamimidoyl-N-{2-[4-(3-{4-[(5-carboxyfuran-2-yl)methoxy]-2,3-dichlorophenyl}-1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-D-leucinamide DB02581
0.5818 SP4160 DB02555
0.5279 SD-0006 DB07943
0.4975 Tepoxalin DB11466
0.4682 Elamipretide DB11981
0.4554 Ozarelix DB12581
0.4509 PZ-128 DB11839
0.4455 TRV-120027 DB12199
0.4444 Angiotensinamide DB13517
0.4419 Ketodarolutamide DB15647
0.4406 Cetrorelix DB00050
0.4389 Darolutamide DB12941
0.4362 Caspofungin DB00520