iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2420

Identifiers

  • Canonical SMILES: 
    CC(C)[C@@H]1NC(=O)CC=Cc2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
  • IUPAC name: 
    (2R,5S,11S,14S)-2,11-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,21,29-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/C28H35N5O5/c1-16(2)25-26(35)30-17(3)27(36)33-12-6-8-23(32-33)28(37)38-18(4)19-10-11-20-15-29-22(14-21(20)13-19)7-5-9-24(34)31-25/h5,7,10-11,13-18,23,25,32H,6,8-9,12H2,1-4H3,(H,30,35)(H,31,34)/t17-,18+,23-,25-/m0/s1
  • InChiKey: 
    MGYHGMOTCTUOQS-PJCFOSJUSA-N

External links


123855490
UO7

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. 21

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 521.26 g/mol
HBA 10
HBD 3
HBA + HBD 13
AlogP 1.79
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 21 PPIA
P62937 		CRK
P46108 		Biochemical assay TR-FRET pKd (dissociation constant, -log10) 8.00
Ta Structure Name Drugbank ID
0.5412 Cilazapril DB01340
0.5381 Pralnacasan DB04875
0.5026 Cilazaprilat DB15565
0.4762 Atazanavir DB01072
0.4639 Sanglifehrin A DB03393
0.4390 1-ETHOXYCARBONYL-D-PHE-PRO-2(4-AMINOBUTYL)HYDRAZINE DB07400
0.4389 Goserelin DB00014
0.4273 N,N-[2,5-O-dibenzyl-glucaryl]-DI-[valinyl-aminomethanyl-pyridine] DB03803
0.4242 2-[N'-(4-AMINO-BUTYL)-HYDRAZINOCARBONYL]-PYRROLIDINE-1-CARBOXYLIC ACID BENZYL ESTER DB07366
0.4200 BENZYL N-({(2S,3S)-3-[(PROPYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINATE DB07219
0.4096 Ergotamine DB00696
0.4077 Vorapaxar DB09030
0.4055 Rolapitant DB09291
0.4043 Laniquidar DB12799
0.4034 Epelsiban DB11934