iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 337

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)Nc1cnc(-c2ccccc2)n(CC(=O)N[C@@H]2CCCc3ccccc23)c1=O
  • IUPAC name: 
    (2S)-2-(methylamino)-N-[6-oxo-1-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]-2-phenylpyrimidin-5-yl]propanamide
  • InChi: 
    InChI=1S/C26H29N5O3/c1-17(27-2)25(33)30-22-15-28-24(19-10-4-3-5-11-19)31(26(22)34)16-23(32)29-21-14-8-12-18-9-6-7-13-20(18)21/h3-7,9-11,13,15,17,21,27H,8,12,14,16H2,1-2H3,(H,29,32)(H,30,33)/t17-,21+/m0/s1
  • InChiKey: 
    ISIMRBVYDGGLCG-LAUBAEHRSA-N

External links


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External search

Bibliography (1)

Publication Name
Zhuoliang Chen, Run-Ming David Wang, Ming Chen, Christopher Sean Straub, Leigh Zawel, Novartis Ag. . 6-oxo.-1, 6-dihydropyrimidin-2-yls in the treatment of proliferative diseases None. 29

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 6.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 459.23 g/mol
HBA 8
HBD 3
HBA + HBD 11
AlogP 2.19
TPSA 102.90
RB 7
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
WO2008073305 29 XIAP
P98170
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.00
Ta Structure Name Drugbank ID
0.5922 2-[5-Methanesulfonylamino-2-(4-Aminophenyl)-6-Oxo-1,6-Dihydro-1-Pyrimidinyl]-N-(3,3,3-Trifluoro-1-Isopropyl-2-Oxopropyl)Acetamide DB03202
0.5613 Vibegron DB14895
0.5252 Emapunil DB12666
0.5240 Freselestat DB03925
0.4975 Avadomide DB14857
0.4820 Ketanserin DB12465
0.4732 3-[[(METHYLAMINO)SULFONYL]AMINO]-2-OXO-6-PHENYL-N-[3,3,3-TRIFLUORO-1-(1-METHYLETHYL)-2-OXOPHENYL]-1(2H)-PYRIDINE ACETAMIDE DB08614
0.4706 Trilaciclib DB15442
0.4654 Nirogacestat DB12005
0.4644 2'-Deoxy-2'-[(3,5-dimethoxybenzoyl)amino]-N-[(1R)-1,2,3,4-tetrahydro-1-naphthalenyl]adenosine DB04477
0.4640 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-3-METHYL-6-PYRIDINYL)METHYL]ACETAMIDE DB07549
0.4634 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-6-PYRIDINYL)METHYL]ACETAMIDE DB07548
0.4612 (6R)-Folinic acid DB03256
0.4612 Levoleucovorin DB11596
0.4612 Leucovorin DB00650