iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 688

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CC[C@H](C)[C@H]1C(=O)Nc1cc(C)nn1-c1ccccc1
  • IUPAC name: 
    (2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methyl-N-(5-methyl-2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide
  • InChi: 
    InChI=1S/C28H40N6O3/c1-18-15-16-33(28(37)24(21-11-7-5-8-12-21)31-26(35)20(3)29-4)25(18)27(36)30-23-17-19(2)32-34(23)22-13-9-6-10-14-22/h6,9-10,13-14,17-18,20-21,24-25,29H,5,7-8,11-12,15-16H2,1-4H3,(H,30,36)(H,31,35)/t18-,20-,24-,25-/m0/s1
  • InChiKey: 
    IBBHIZXRMBKKII-IYNDAXALSA-N

External links


44237040

External search

Bibliography (1)

Publication Name
Ndubaku C, Varfolomeev E, Wang L, Zobel K, Lau K, Elliott LO, Maurer B, Fedorova AV, Dynek JN, Koehler M, Hymowitz SG, Tsui V, Deshayes K, Fairbrother WJ, Flygare JA, Vucic D. . Antagonism of c-IAP and XIAP proteins is required for efficient induction of cell death by small-molecule IAP antagonists. ACS chemical biology. CS1

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 5.62 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 508.32 g/mol
HBA 9
HBD 3
HBA + HBD 12
AlogP 2.92
TPSA 108.36
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
19492850 CS1 XIAP
P98170
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 5.62
Ta Structure Name Drugbank ID
0.6790 Teneligliptin DB11950
0.5288 N-[(3Z)-5-Tert-butyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-ylidene]-N'-(4-chlorophenyl)urea DB01807
0.5236 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-phenylurea DB06883
0.5208 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-naphthalen-1-ylurea DB06882
0.4929 Doramapimod DB03044
0.4699 [PHENYLALANINYL-PROLINYL]-[2-(PYRIDIN-4-YLAMINO)-ETHYL]-AMINE DB08422
0.4622 MK-0557 DB12168
0.4586 N-[(1S)-2-methyl-1-(pyridin-4-ylcarbamoyl)propyl]cyclohexanecarboxamide DB07560
0.4561 Rebastinib DB13005
0.4516 Delparantag DB12955
0.4506 Bentiromide DB00522
0.4493 N-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-1-[2-(1H-IMIDAZOL-1-YL)-6-METHYLPYRIMIDIN-4-YL]-D-PROLINAMIDE DB06916
0.4439 AZD-4547 DB12247
0.4408 Meclinertant DB06455
0.4375 Danicopan DB15401