iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2421

Identifiers

  • Canonical SMILES: 
    CC(C)[C@@H]1NC(=O)C(C)(C)C=Cc2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
  • IUPAC name: 
    (2R,5S,11S,14S)-2,11,17,17-tetramethyl-14-(propan-2-yl)-3-oxa-9,12,15,26,29-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/C30H39N5O5/c1-17(2)25-26(36)31-18(3)27(37)35-15-7-8-23(34-35)28(38)40-19(4)22-12-11-21-10-9-20(16-24(21)32-22)13-14-30(5,6)29(39)33-25/h9-14,16-19,23,25,34H,7-8,15H2,1-6H3,(H,31,36)(H,33,39)/t18-,19+,23-,25-/m0/s1
  • InChiKey: 
    XCZDYKRNHKYRTQ-IMVQFDEQSA-N

External links


123851289
UOD

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. 24

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CYPA / 8.40 Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 549.30 g/mol
HBA 10
HBD 3
HBA + HBD 13
AlogP 3.28
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 24 PPIA
P62937 		CRK
P46108 		Biochemical assay TR-FRET pKd (dissociation constant, -log10) 8.40
Ta Structure Name Drugbank ID
0.5203 Pralnacasan DB04875
0.5122 Cilazapril DB01340
0.4915 Atazanavir DB01072
0.4752 Cilazaprilat DB15565
0.4612 Sanglifehrin A DB03393
0.4424 Goserelin DB00014
0.4299 1-ETHOXYCARBONYL-D-PHE-PRO-2(4-AMINOBUTYL)HYDRAZINE DB07400
0.4276 Ergotamine DB00696
0.4167 LTX-109 DB12711
0.4135 N,N-[2,5-O-dibenzyl-glucaryl]-DI-[valinyl-aminomethanyl-pyridine] DB03803
0.4132 Bepotastine DB04890
0.4095 Bromocriptine DB01200
0.4086 2-[N'-(4-AMINO-BUTYL)-HYDRAZINOCARBONYL]-PYRROLIDINE-1-CARBOXYLIC ACID BENZYL ESTER DB07366
0.4084 Laniquidar DB12799
0.3985 TAK-448 DB11975