iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2419

Identifiers

  • Canonical SMILES: 
    CO[C@@H]1CCC=Cc2cccc(c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1C)C(C)C
  • IUPAC name: 
    (2R,5S,11S,14S,17R,18R)-18-methoxy-2,11,17-trimethyl-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/C30H44N4O6/c1-18(2)26-28(36)31-20(4)29(37)34-16-10-14-24(33-34)30(38)40-21(5)23-13-9-12-22(17-23)11-7-8-15-25(39-6)19(3)27(35)32-26/h7,9,11-13,17-21,24-26,33H,8,10,14-16H2,1-6H3,(H,31,36)(H,32,35)/t19-,20+,21-,24+,25-,26+/m1/s1
  • InChiKey: 
    BSBCQRNFTUWDHR-WXWOAPRPSA-N

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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. 10

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CYPA / 7.70 Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 556.33 g/mol
HBA 10
HBD 3
HBA + HBD 13
AlogP 3.08
TPSA 126.07
RB 2
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 10 PPIA
P62937 		CRK
P46108 		Biochemical assay TR-FRET pKd (dissociation constant, -log10) 7.70
Ta Structure Name Drugbank ID
0.5810 Cilazapril DB01340
0.5504 Sanglifehrin A DB03393
0.5398 Cilazaprilat DB15565
0.4889 BENZYL N-({(2S,3S)-3-[(PROPYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINATE DB07219
0.4696 2-[N'-(4-AMINO-BUTYL)-HYDRAZINOCARBONYL]-PYRROLIDINE-1-CARBOXYLIC ACID BENZYL ESTER DB07366
0.4684 1-ETHOXYCARBONYL-D-PHE-PRO-2(4-AMINOBUTYL)HYDRAZINE DB07400
0.4670 Rolapitant DB09291
0.4641 Pralnacasan DB04875
0.4597 Inhibitor BEA388 DB04255
0.4595 N,N-[2,5-O-[Dibenzyl]-glucaryl]-DI-[isoleucyl-amido-methane] DB03908
0.4494 Soblidotin DB12677
0.4461 Inhibitor BEA409 DB04547
0.4311 Capromorelin DB15205
0.4309 Ramipril DB00178
0.4309 Trandolapril DB00519