iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2423

Identifiers

  • Canonical SMILES: 
    C[C@H]1NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC(=O)[C@@H](OC(=O)C(C)(C)C=Cc2ccc3ccc1nc3c2)C1CCC1
  • IUPAC name: 
    (2R,5S,11S,14S)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1^{5,9}.0^{23,27}]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
  • InChi: 
    InChI=1S/C31H39N5O5/c1-18-23-13-12-21-11-10-20(17-25(21)34-23)14-15-31(3,4)30(40)41-26(22-7-5-8-22)28(38)33-19(2)29(39)36-16-6-9-24(35-36)27(37)32-18/h10-15,17-19,22,24,26,35H,5-9,16H2,1-4H3,(H,32,37)(H,33,38)/t18-,19+,24+,26+/m1/s1
  • InChiKey: 
    KKULOCXHXDLVMI-SLDDBXMOSA-N

External links


123717232
UOJ

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. 33

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CYPA / 8.05 Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 561.30 g/mol
HBA 10
HBD 3
HBA + HBD 13
AlogP 3.26
TPSA 129.73
RB 1
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 33 PPIA
P62937 		CRK
P46108 		Biochemical assay TR-FRET pKd (dissociation constant, -log10) 8.05
Ta Structure Name Drugbank ID
0.6481 Pralnacasan DB04875
0.5402 N,N-[2,5-O-dibenzyl-glucaryl]-DI-[valinyl-aminomethanyl-pyridine] DB03803
0.5197 Virginiamycin S1 DB04805
0.5044 Saquinavir DB01232
0.5024 Cilazapril DB01340
0.4790 Quinupristin DB01369
0.4764 Telinavir DB12178
0.4715 Atazanavir DB01072
0.4610 Proglumetacin DB13527
0.4500 Sanglifehrin A DB03393
0.4471 (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexyloxy)ethanoyl)pyrrolidine-2-carboxamide DB07091
0.4460 Cilazaprilat DB15565
0.4444 (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentyloxy)ethanoyl)pyrrolidine-2-carboxamide DB07088
0.4421 CP-320626 DB03383
0.4375 Inhibitor BEA388 DB04255