iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 42

Identifiers

  • Canonical SMILES: 
    CNC(=O)[C@@H]1C[C@@H](CN1C(=O)[C@@H]1C[C@@H](CN1C(=O)[C@H](Cn1cncn1)NC(=O)[C@H](C)N)c1ccccc1)c1ccccc1
  • IUPAC name: 
    (2S,4R)-1-[(2S,4R)-1-[2-[[(2S)-2-aminopropanoyl]amino]-3-(1,2,4-triazol-1-yl)propanoyl]-4-phenylpyrrolidine-2-carbonyl]-N-methyl-4-phenylpyrrolidine-2-carboxamide
  • InChi: 
    InChI=1S/C31H38N8O4/c1-20(32)28(40)36-25(17-37-19-34-18-35-37)30(42)39-16-24(22-11-7-4-8-12-22)14-27(39)31(43)38-15-23(13-26(38)29(41)33-2)21-9-5-3-6-10-21/h3-12,18-20,23-27H,13-17,32H2,1-2H3,(H,33,41)(H,36,40)/t20-,23-,24-,25-,26-,27-/m0/s1
  • InChiKey: 
    WJZYPXYQPOMOTN-BCAOEVRMSA-N

External links


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External search

Bibliography (1)

Publication Name
Lundorf Mikkel Dybro, Jensen Kim Birkebæk, GLAD Sanne SCHRØDER, Gouliaev Alex Haahr, Anette Holtmann, Michael Anders Godskesen, Nuevolution A/S. . Heterocyclic derivatives as iap binding compounds None. 21

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 8.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 586.30 g/mol
HBA 12
HBD 4
HBA + HBD 16
AlogP -0.04
TPSA 155.55
RB 9
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
WO2009152824 21 XIAP
P98170
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 8.00
Ta Structure Name Drugbank ID
0.6172 Apstatin DB04092
0.6136 NRX-1074 DB11784
0.6107 Difelikefalin DB11938
0.6103 Rotigaptide DB13067
0.5957 Bradykinin DB12126
0.5916 Cilengitide DB11890
0.5906 (3s,8ar)-3-(4-Hydroxybenzyl)Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione DB04520
0.5870 BIO-11006 DB14886
0.5833 Bivalirudin DB00006
0.5797 Polymyxin B DB00781
0.5793 Carfilzomib DB08889
0.5752 Brimapitide DB15231
0.5738 PPI-1019 DB05832
0.5705 N-({4-[4-(2-Methyl-1H-imidazol-1-yl)butyl]phenyl}acetyl)-L-seryl-N-(2-cyclohexylethyl)-L-lysinamide DB02477
0.5694 Tert-butyl N-[(2S,5R)-6-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]carbamate DB04353