iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 298

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)Nc1ncc(-c2ccccc2)n(CC(=O)N[C@@H]2CCCc3ccccc23)c1=O
  • IUPAC name: 
    (2S)-2-(methylamino)-N-[3-oxo-4-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]-5-phenylpyrazin-2-yl]propanamide
  • InChi: 
    InChI=1S/C26H29N5O3/c1-17(27-2)25(33)30-24-26(34)31(22(15-28-24)19-10-4-3-5-11-19)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,28,30,33)/t17-,21+/m0/s1
  • InChiKey: 
    WCTBSPJRJYXYSQ-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. 30

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 1.96
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 30 XIAP
P98170
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.00
Ta Structure Name Drugbank ID
0.5732 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
0.5592 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
0.5224 CC-223 DB12570
0.4749 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDO-2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUOROPHENYL)METHYL]ACETAMIDE DB07550
0.4690 (2S)-1-[(2S,4R)-4-Benzyl-2-hydroxy-5-{[(1S,2R,5S)-2-hydroxy-5-methylcyclopentyl]amino}-5-oxopentyl]-4-{[6-chloro-5-(4-methyl-1-piperazinyl)-2-pyrazinyl]carbonyl}-N-(2-methyl-2-propanyl)-2-piperazineca rboxamide DB02785
0.4546 PF-03814735 DB13059
0.4430 1-{3-oxo-3-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]propyl}-3-phenylquinoxalin-2(1H)-one DB08738
0.4397 Nirogacestat DB12005
0.4353 Coelenteramide DB04049
0.4346 LY-3039478 DB12050
0.4298 3-[[(METHYLAMINO)SULFONYL]AMINO]-2-OXO-6-PHENYL-N-[3,3,3-TRIFLUORO-1-(1-METHYLETHYL)-2-OXOPHENYL]-1(2H)-PYRIDINE ACETAMIDE DB08614
0.4254 Selexipag DB11362
0.4179 Ivosidenib DB14568
0.4098 2-[5-Methanesulfonylamino-2-(4-Aminophenyl)-6-Oxo-1,6-Dihydro-1-Pyrimidinyl]-N-(3,3,3-Trifluoro-1-Isopropyl-2-Oxopropyl)Acetamide DB03202
0.4083 2'-Deoxy-2'-[(3,5-dimethoxybenzoyl)amino]-N-[(1R)-1,2,3,4-tetrahydro-1-naphthalenyl]adenosine DB04477