iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 238

Identifiers

  • Canonical SMILES:
    COc1cc(COc2ccc(-c3cc(C4CCN(CC4)C(=O)CNC(=O)[C@@H](CC(C)C)NC(N)=N)n(C)n3)c(Cl)c2Cl)ccc1C(O)=O
  • 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]-2-methoxybenzoic acid
  • InChi:
    InChI=1S/C33H41Cl2N7O6/c1-18(2)13-24(39-33(36)37)31(44)38-16-28(43)42-11-9-20(10-12-42)25-15-23(40-41(25)3)21-7-8-26(30(35)29(21)34)48-17-19-5-6-22(32(45)46)27(14-19)47-4/h5-8,14-15,18,20,24H,9-13,16-17H2,1-4H3,(H,38,44)(H,45,46)(H4,36,37,39)/t24-/m1/s1
  • InChiKey:
    COCRJQFFPPGHDF-XMMPIXPASA-N

External links


11017948

9193132

External search

Bibliography (1)

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. 11

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
IL2 / IL2R 6.52 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 701.25 g/mol
HBA 13
HBD 6
HBA + HBD 19
AlogP 2.08
TPSA 184.89
RB 13
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
12656598 11 IL2
P60568

Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 6.52
Ta Structure Name Drugbank ID
0.8230 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
0.7758 SP4160 DB02555
0.6226 SP2456 DB03957
0.4790 MK-0893 DB12044
0.4788 Tepoxalin DB11466
0.4726 SD-0006 DB07943
0.4640 Darolutamide DB12941
0.4623 4-[3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-YL]PIPERIDINE DB08061
0.4612 Ketodarolutamide DB15647
0.4344 Anidulafungin DB00362
0.4229 Meclinertant DB06455
0.4176 Ibrutinib DB09053
0.4135 Afamelanotide DB04931
0.4108 TRV-120027 DB12199
0.4106 Angiotensinamide DB13517