iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2416

Identifiers

  • Canonical SMILES: 
    CC(C)[C@@H]1NC(=O)CCCCC=CC=CCCOC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](Cc2cccc(O)c2)NC1=O
  • IUPAC name: 
    (3S,6S,21S)-3-[(3-hydroxyphenyl)methyl]-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone
  • InChi: 
    InChI=1S/C30H42N4O6/c1-21(2)27-28(37)31-25(20-22-13-11-14-23(35)19-22)29(38)34-17-12-15-24(33-34)30(39)40-18-10-8-6-4-3-5-7-9-16-26(36)32-27/h3-4,6,8,11,13-14,19,21,24-25,27,33,35H,5,7,9-10,12,15-18,20H2,1-2H3,(H,31,37)(H,32,36)/t24-,25-,27-/m0/s1
  • InChiKey: 
    ZXIFDXMZMTULOX-KLJDGLGGSA-N

External links


71225383
78E

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. 4

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CYPA / 5.59 Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 554.31 g/mol
HBA 10
HBD 4
HBA + HBD 14
AlogP 3.14
TPSA 137.07
RB 3
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 4 PPIA
P62937 		CRK
P46108 		Biochemical assay TR-FRET pKd (dissociation constant, -log10) 5.59
Ta Structure Name Drugbank ID
0.7703 Sanglifehrin A DB03393
0.6136 Cilazapril DB01340
0.5722 Cilazaprilat DB15565
0.5556 1-ETHOXYCARBONYL-D-PHE-PRO-2(4-AMINOBUTYL)HYDRAZINE DB07400
0.4971 3-AMINO-3-BENZYL-9-CARBOXAMIDE[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE DB07461
0.4914 talactoferrin alpha DB05426
0.4890 Basifungin DB14058
0.4885 TRANS-4-(GUANIDINOMETHYL)-CYCLOHEXANE-L-YL-D-3-CYCLOHEXYLALANYL-L-AZETIDINE-2-YL-D-TYROSINYL-L-HOMOARGININAMIDE DB04697
0.4857 BIO-11006 DB14886
0.4821 DADLE DB08856
0.4751 Elamipretide DB11981
0.4737 Difelikefalin DB11938
0.4702 Ethylaminobenzylmethylcarbonyl Group DB03090
0.4689 Ramipril DB00178
0.4689 Trandolapril DB00519