iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1279

Identifiers

  • Canonical SMILES: 
    NC(=N)N[C@H](C1CCCCC1)C(=O)NCC(=O)N1CCC(CC1)c1cc(n[nH]1)-c1ccc(O)cc1Cl
  • IUPAC name: 
    (2R)-N-[2-[4-[(5E)-5-(2-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-1,2-dihydropyrazol-3-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide
  • InChi: 
    InChI=1S/C25H34ClN7O3/c26-19-12-17(34)6-7-18(19)21-13-20(31-32-21)15-8-10-33(11-9-15)22(35)14-29-24(36)23(30-25(27)28)16-4-2-1-3-5-16/h6-7,12-13,15-16,23,34H,1-5,8-11,14H2,(H,29,36)(H,31,32)(H4,27,28,30)/t23-/m1/s1
  • InChiKey: 
    XANLXYJFKAWHLL-HSZRJFAPSA-N

External links


135409621
CHEMBL107739
23191524

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. 15j

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
IL2 / IL2R 4.52 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 515.24 g/mol
HBA 10
HBD 7
HBA + HBD 17
AlogP 1.81
TPSA 160.22
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 15j IL2
P60568
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 4.52
Ta Structure Name Drugbank ID
0.7988 SP2456 DB03957
0.6425 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
0.6140 SP4160 DB02555
0.6133 4-[3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-YL]PIPERIDINE DB08061
0.5075 SD-0006 DB07943
0.4852 Tepoxalin DB11466
0.4795 Elamipretide DB11981
0.4650 Ozarelix DB12581
0.4550 TRV-120027 DB12199
0.4540 Caspofungin DB00520
0.4537 Angiotensinamide DB13517
0.4535 PZ-128 DB11839
0.4507 Ketodarolutamide DB15647
0.4500 Cetrorelix DB00050
0.4493 Cotadutide DB15194