iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2414

Identifiers

  • Canonical SMILES: 
    COC(=O)[C@@H]1CCCN(N1)C(=O)[C@H](Cc1cccc(O)c1)NC(=O)[C@@H](NC(C)=O)C(C)C
  • IUPAC name: 
    methyl (3S)-1-[(2S)-2-[(2S)-2-acetamido-3-methylbutanamido]-3-(3-hydroxyphenyl)propanoyl]-1,2-diazinane-3-carboxylate
  • InChi: 
    InChI=1S/C22H32N4O6/c1-13(2)19(23-14(3)27)20(29)24-18(12-15-7-5-8-16(28)11-15)21(30)26-10-6-9-17(25-26)22(31)32-4/h5,7-8,11,13,17-19,25,28H,6,9-10,12H2,1-4H3,(H,23,27)(H,24,29)/t17-,18-,19-/m0/s1
  • InChiKey: 
    IUZKEOQGDGPKJY-FHWLQOOXSA-N

External links


142449697
ZXX

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. 1

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CYPA / 4.52 Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 448.23 g/mol
HBA 10
HBD 4
HBA + HBD 14
AlogP 0.53
TPSA 137.07
RB 9
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 1 PPIA
P62937 		CRK
P46108 		Biochemical assay TR-FRET pKd (dissociation constant, -log10) 4.52
Ta Structure Name Drugbank ID
0.7027 Cilazapril DB01340
0.7021 Cilazaprilat DB15565
0.6644 1-ETHOXYCARBONYL-D-PHE-PRO-2(4-AMINOBUTYL)HYDRAZINE DB07400
0.6172 Sanglifehrin A DB03393
0.6099 3-AMINO-3-BENZYL-9-CARBOXAMIDE[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE DB07461
0.6014 talactoferrin alpha DB05426
0.5956 DADLE DB08856
0.5746 (3s,8ar)-3-(4-Hydroxybenzyl)Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione DB04520
0.5655 TRANS-4-(GUANIDINOMETHYL)-CYCLOHEXANE-L-YL-D-3-CYCLOHEXYLALANYL-L-AZETIDINE-2-YL-D-TYROSINYL-L-HOMOARGININAMIDE DB04697
0.5616 Rotigaptide DB13067
0.5616 BIO-11006 DB14886
0.5581 PPI-1019 DB05832
0.5580 Ethylaminobenzylmethylcarbonyl Group DB03090
0.5540 (9S,12S)-9-(1-methylethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic acid DB07679
0.5497 Bradykinin DB12126