BX 667   Click here for help

GtoPdb Ligand ID: 1767

Synonyms: BX-667 | BX667
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 12
Hydrogen bond donors 2
Rotatable bonds 16
Topological polar surface area 164.67
Molecular weight 586.26
XLogP 2.07
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCOC(=O)N1CCN(CC1)C(=O)C(NC(=O)c1nc2cc(C)ccc2c(c1)OC(C(=O)OCC)(C)C)CCC(=O)O
Isomeric SMILES CCOC(=O)N1CCN(CC1)C(=O)[C@@H](NC(=O)c1nc2cc(C)ccc2c(c1)OC(C(=O)OCC)(C)C)CCC(=O)O
InChI InChI=1S/C29H38N4O9/c1-6-40-27(38)29(4,5)42-23-17-22(30-21-16-18(3)8-9-19(21)23)25(36)31-20(10-11-24(34)35)26(37)32-12-14-33(15-13-32)28(39)41-7-2/h8-9,16-17,20H,6-7,10-15H2,1-5H3,(H,31,36)(H,34,35)/t20-/m0/s1
InChI Key PHDMSNZRDFPYNQ-FQEVSTJZSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid
Synonyms Click here for help
BX-667 | BX667
Database Links Click here for help
CAS Registry No. 937395-08-9 (source: Scifinder)
ChEMBL Ligand CHEMBL2172275
GtoPdb PubChem SID 135650046
PubChem CID 16681707
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UniChem Connectivity Search for chemical match using the InChIKey PHDMSNZRDFPYNQ-FQEVSTJZSA-N