iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1330

Identifiers

  • Canonical SMILES: 
    Cn1nc(cc1C1CCN(CC1)C(=O)CNC(=O)[C@H](NC(N)=N)C1CCCCC1)-c1cccc(Cl)c1Cl
  • IUPAC name: 
    (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[5-(2,3-dichlorophenyl)-2-methylpyrazol-3-yl]piperidin-1-yl]-2-oxoethyl]acetamide
  • InChi: 
    InChI=1S/C26H35Cl2N7O2/c1-34-21(14-20(33-34)18-8-5-9-19(27)23(18)28)16-10-12-35(13-11-16)22(36)15-31-25(37)24(32-26(29)30)17-6-3-2-4-7-17/h5,8-9,14,16-17,24H,2-4,6-7,10-13,15H2,1H3,(H,31,37)(H4,29,30,32)/t24-/m1/s1
  • InChiKey: 
    OHLPPOJSJOMOGA-XMMPIXPASA-N

External links


10174985
CHEMBL104746
8350490

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. 22

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
IL2 / IL2R 4.70 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 547.22 g/mol
HBA 9
HBD 5
HBA + HBD 14
AlogP 3.02
TPSA 129.13
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 22 IL2
P60568
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 4.70
Ta Structure Name Drugbank ID
0.7965 SP2456 DB03957
0.7059 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
0.6791 SP4160 DB02555
0.5610 4-[3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-YL]PIPERIDINE DB08061
0.5094 Ketodarolutamide DB15647
0.5046 Darolutamide DB12941
0.4952 Tepoxalin DB11466
0.4882 SD-0006 DB07943
0.4608 MK-0893 DB12044
0.4355 Elamipretide DB11981
0.4308 Meclinertant DB06455
0.4279 Ozarelix DB12581
0.4252 TRV-120027 DB12199
0.4247 Angiotensinamide DB13517
0.4234 Angiotensin 1-7 DB11720