iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1369

Identifiers

  • Canonical SMILES: 
    CNC(=O)[C@@H]1C[C@@H](CN1C(=O)[C@@H]1C[C@@H](CN1C(=O)[C@H](Cc1ccco1)NC(=O)[C@H](C)N)c1ccccc1)c1ccccc1
  • IUPAC name: 
    (2S,4R)-1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(furan-2-yl)propanoyl]-4-phenylpyrrolidine-2-carbonyl]-N-methyl-4-phenylpyrrolidine-2-carboxamide
  • InChi: 
    InChI=1S/C33H39N5O5/c1-21(34)30(39)36-27(18-26-14-9-15-43-26)32(41)38-20-25(23-12-7-4-8-13-23)17-29(38)33(42)37-19-24(16-28(37)31(40)35-2)22-10-5-3-6-11-22/h3-15,21,24-25,27-29H,16-20,34H2,1-2H3,(H,35,40)(H,36,39)/t21-,24-,25-,27-,28-,29-/m0/s1
  • InChiKey: 
    ZQHAPJQAUKHRKR-YGQTVEAASA-N

External links


58436641

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. 15

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 585.30 g/mol
HBA 10
HBD 4
HBA + HBD 14
AlogP 1.26
TPSA 137.98
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 15 XIAP
P98170
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 8.00
Ta Structure Name Drugbank ID
0.6372 PPI-1019 DB05832
0.6239 N-Methylphenylalanyl-N-[(trans-4-aminocyclohexyl)methyl]-L-prolinamide DB08187
0.6154 beta-phenyl-D-phenylalanyl-N-propyl-L-prolinamide DB07083
0.6116 (3s,8ar)-3-(4-Hydroxybenzyl)Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione DB04520
0.6018 2-ACETYLAMINO-4-METHYL-PENTANOIC ACID (1-FORMYL-2-PHENYL-ETHYL)-AMIDE DB07749
0.5969 NRX-1074 DB11784
0.5785 1,1,1-TRIFLUORO-3-((N-ACETYL)-L-LEUCYLAMIDO)-4-PHENYL-BUTAN-2-ONE(N-ACETYL-L-LEUCYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE) DB08119
0.5760 D-phenylalanyl-N-benzyl-L-prolinamide DB07143
0.5606 D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide DB07005
0.5581 D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide DB07133
0.5572 Difelikefalin DB11938
0.5530 D-phenylalanyl-N-(3-fluorobenzyl)-L-prolinamide DB07027
0.5530 [PHENYLALANINYL-PROLINYL]-[2-(PYRIDIN-4-YLAMINO)-ETHYL]-AMINE DB08422
0.5504 Apstatin DB04092
0.5489 D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide DB06919