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
SMILES / InChI / InChIKey
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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)
InChI Key MCBLPJPMVOVJCO-UHFFFAOYSA-N
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
GtoPdb PubChem SID 135650044
PubChem CID 16741348
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UniChem Connectivity Search for chemical match using the InChIKey MCBLPJPMVOVJCO-UHFFFAOYSA-N