BX 048   Click here for help

GtoPdb Ligand ID: 1766

Synonyms: BX-048 | BX048
Compound class: Synthetic organic
Comment: An active metabolite of BX 667.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 12
Hydrogen bond donors 3
Rotatable bonds 14
Topological polar surface area 175.67
Molecular weight 558.23
XLogP 1.33
No. Lipinski's rules broken 2
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Canonical SMILES CCOC(=O)N1CCN(CC1)C(=O)C(NC(=O)c1cc(OC(C(=O)O)(C)C)c2c(n1)cc(cc2)C)CCC(=O)O
Isomeric SMILES CCOC(=O)N1CCN(CC1)C(=O)C(NC(=O)c1cc(OC(C(=O)O)(C)C)c2c(n1)cc(cc2)C)CCC(=O)O
InChI InChI=1S/C27H34N4O9/c1-5-39-26(38)31-12-10-30(11-13-31)24(35)18(8-9-22(32)33)29-23(34)20-15-21(40-27(3,4)25(36)37)17-7-6-16(2)14-19(17)28-20/h6-7,14-15,18H,5,8-13H2,1-4H3,(H,29,34)(H,32,33)(H,36,37)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(1-hydroxy-2-methyl-1-oxopropan-2-yl)oxy-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid
Synonyms Click here for help
BX-048 | BX048
Database Links Click here for help
Specialist databases
GPCRdb Ligand BX 048
Other databases
GtoPdb PubChem SID 135650044
PubChem CID 16741348
Search Google for chemical match using the InChIKey MCBLPJPMVOVJCO-UHFFFAOYSA-N
Search Google for chemicals with the same backbone MCBLPJPMVOVJCO
UniChem Compound Search for chemical match using the InChIKey MCBLPJPMVOVJCO-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey MCBLPJPMVOVJCO-UHFFFAOYSA-N