iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1234

Identifiers

  • Canonical SMILES: 
    CC(C)C[C@@H](NC(N)=N)C(=O)NCC(=O)N1CCC(CC1)c1cc(nn1C)-c1ccc(O)c(Cl)c1Cl
  • IUPAC name: 
    (2R)-2-(diaminomethylideneamino)-N-[2-[4-[(5E)-5-(2,3-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)-2-methyl-1H-pyrazol-3-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpentanamide
  • InChi: 
    InChI=1S/C24H33Cl2N7O3/c1-13(2)10-17(30-24(27)28)23(36)29-12-20(35)33-8-6-14(7-9-33)18-11-16(31-32(18)3)15-4-5-19(34)22(26)21(15)25/h4-5,11,13-14,17,34H,6-10,12H2,1-3H3,(H,29,36)(H4,27,28,30)/t17-/m1/s1
  • InChiKey: 
    JBUWVUTXZMCPRZ-QGZVFWFLSA-N

External links


135445259
CHEMBL105780
23191751
FRI

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. 33b

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
IL2 / IL2R 5.09 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 537.20 g/mol
HBA 10
HBD 6
HBA + HBD 16
AlogP 2.12
TPSA 149.36
RB 8
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 33b IL2
P60568
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.09
Ta Structure Name Drugbank ID
0.7458 SP2456 DB03957
0.7454 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
0.7190 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
0.4676 MK-0893 DB12044
0.4319 TRV-120027 DB12199
0.4312 Angiotensinamide DB13517
0.4299 Angiotensin 1-7 DB11720
0.4272 Cetrorelix DB00050
0.4257 Bivalirudin DB00006
0.4213 Ozarelix DB12581