iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 611

Identifiers

  • Canonical SMILES:
    CC[C@H](NC(=O)[C@H](C)N)C(=O)N1C[C@H](C[C@H]1C(=O)N1C[C@H](C[C@H]1C(=O)NC)c1ccccc1)c1ccccc1
  • InChi:
    InChI=1S/C30H39N5O4/c1-4-24(33-27(36)19(2)31)29(38)35-18-23(21-13-9-6-10-14-21)16-26(35)30(39)34-17-22(15-25(34)28(37)32-3)20-11-7-5-8-12-20/h5-14,19,22-26H,4,15-18,31H2,1-3H3,(H,32,37)(H,33,36)/t19-,22-,23-,24-,25-,26-/m0/s1
  • InChiKey:
    IFTWAEHEDFOJGE-KTHKBMNISA-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. 16

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 533.30 g/mol
HBA 9
HBD 4
HBA + HBD 13
AlogP 1.29
TPSA 124.84
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
WO2009152824 16 XIAP
P98170

Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 8.00
Ta Structure Name Drugbank ID
0.8861 PPI-1019 DB05832
0.8554 N-Methylphenylalanyl-N-[(trans-4-aminocyclohexyl)methyl]-L-prolinamide DB08187
0.8434 beta-phenyl-D-phenylalanyl-N-propyl-L-prolinamide DB07083
0.8354 2-ACETYLAMINO-4-METHYL-PENTANOIC ACID (1-FORMYL-2-PHENYL-ETHYL)-AMIDE DB07749
0.8276 (3s,8ar)-3-(4-Hydroxybenzyl)Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione DB04520
0.7895 NRX-1074 DB11784
0.7816 1,1,1-TRIFLUORO-3-((N-ACETYL)-L-LEUCYLAMIDO)-4-PHENYL-BUTAN-2-ONE(N-ACETYL-L-LEUCYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE) DB08119
0.7692 D-phenylalanyl-N-benzyl-L-prolinamide DB07143
0.7634 Apstatin DB04092
0.7368 D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide DB07133
0.7356 (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione DB08761
0.7320 Difelikefalin DB11938
0.7174 Enalaprilat DB09477
0.7158 Ethylaminobenzylmethylcarbonyl Group DB03090
0.7143 (2S) N-acetyl-L-alanyl-��L-phenylalanyl-chloroethylketone DB07899