iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2418

Identifiers

  • Canonical SMILES: 
    CO[C@@H]1CCC=Cc2cccc(c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@@H](NC(=O)[C@@H]1C)C(C)C
  • IUPAC name: 
    (2R,5S,11S,14S,17R,18R)-11-[(3-hydroxyphenyl)methyl]-18-methoxy-2,17-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,28-tetraazatricyclo[21.3.1.1^{5,9}]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone
  • InChi: 
    InChI=1S/C36H48N4O7/c1-22(2)32-34(43)37-30(21-26-13-9-15-28(41)20-26)35(44)40-18-10-16-29(39-40)36(45)47-24(4)27-14-8-12-25(19-27)11-6-7-17-31(46-5)23(3)33(42)38-32/h6,8-9,11-15,19-20,22-24,29-32,39,41H,7,10,16-18,21H2,1-5H3,(H,37,43)(H,38,42)/t23-,24-,29+,30+,31-,32+/m1/s1
  • InChiKey: 
    SDVRVWXKFPHKSR-UGAJPKFTSA-N

External links


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External search

Bibliography (1)

Publication Name
Paulsen Janet L., Yu Haoyu S., Sindhikara Dan, Wang Lingle, Appleby Todd, Villaseñor Armando G., Schmitz Uli, Shivakumar Devleena. . Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis Journal of Chemical Information and Modeling. 9

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CYPA / 8.00 Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 648.35 g/mol
HBA 11
HBD 4
HBA + HBD 15
AlogP 4.43
TPSA 146.30
RB 4
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
10.1021/acs.jcim.0c00132 9 PPIA
P62937 		CRK
P46108 		Biochemical assay TR-FRET pKd (dissociation constant, -log10) 8.00
Ta Structure Name Drugbank ID
0.6429 Sanglifehrin A DB03393
0.5561 Cilazapril DB01340
0.5181 Cilazaprilat DB15565
0.5050 1-ETHOXYCARBONYL-D-PHE-PRO-2(4-AMINOBUTYL)HYDRAZINE DB07400
0.4712 BIO-11006 DB14886
0.4690 Rimiducid DB04974
0.4688 talactoferrin alpha DB05426
0.4550 Carfilzomib DB08889
0.4542 RU90395 DB02432
0.4541 RU82197 DB03268
0.4537 Inhibitor BEA388 DB04255
0.4498 Plitidepsin DB04977
0.4474 NRX-1074 DB11784
0.4472 Elamipretide DB11981
0.4470 RU85053 DB03712