iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 69

Identifiers

  • Canonical SMILES: 
    CC(C)C[C@@H](NC(N)=N)C(=O)NCC(=O)N1CCC(CC1)c1cc(nn1C)-c1ccc(OCCc2ccc(cc2)C(O)=O)c(Cl)c1Cl
  • IUPAC name: 
    4-[2-[2,3-dichloro-4-[5-[1-[2-[[(2R)-2-(diaminomethylideneamino)-4-methylpentanoyl]amino]acetyl]piperidin-4-yl]-1-methylpyrazol-3-yl]phenoxy]ethyl]benzoic acid
  • InChi: 
    InChI=1S/C33H41Cl2N7O5/c1-19(2)16-25(39-33(36)37)31(44)38-18-28(43)42-13-10-21(11-14-42)26-17-24(40-41(26)3)23-8-9-27(30(35)29(23)34)47-15-12-20-4-6-22(7-5-20)32(45)46/h4-9,17,19,21,25H,10-16,18H2,1-3H3,(H,38,44)(H,45,46)(H4,36,37,39)/t25-/m1/s1
  • InChiKey: 
    CZEAYXRBBPCEGX-RUZDIDTESA-N

External links


11767613
9942298

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. 9

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
IL2 / IL2R 5.74 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 685.25 g/mol
HBA 12
HBD 6
HBA + HBD 18
AlogP 2.53
TPSA 175.66
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 9 IL2
P60568
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 5.74
Ta Structure Name Drugbank ID
0.7930 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
0.7455 SP4160 DB02555
0.6377 SP2456 DB03957
0.5219 MK-0893 DB12044
0.4956 Tepoxalin DB11466
0.4807 Anidulafungin DB00362
0.4795 Darolutamide DB12941
0.4770 Ketodarolutamide DB15647
0.4742 4-[3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-YL]PIPERIDINE DB08061
0.4638 SD-0006 DB07943
0.4511 Aminocandin DB05128
0.4380 Afamelanotide DB04931
0.4359 Meclinertant DB06455
0.4357 Angiotensin 1-7 DB11720
0.4343 Triptorelin DB06825