demeclocycline   Click here for help

GtoPdb Ligand ID: 10905

Synonyms: Declomycin® | Ledermycin®
Compound class: Synthetic organic
Comment: Demeclocycline is a tetracycline antibacterial which was derived from a mutant strain of Streptomyces aureofaciens.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 6
Rotatable bonds 2
Topological polar surface area 181.62
Molecular weight 464.1
XLogP 0.77
No. Lipinski's rules broken 1
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Canonical SMILES CN([C@@H]1C(=O)C(=C([C@@]2([C@H]1C[C@H]1C(=C(O)c3c([C@H]1O)c(Cl)ccc3O)C2=O)O)O)C(=O)N)C
Isomeric SMILES CN([C@@H]1C(=O)C(=C([C@@]2([C@H]1C[C@H]1C(=C(O)c3c([C@H]1O)c(Cl)ccc3O)C2=O)O)O)C(=O)N)C
InChI InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,30,32H,5H2,1-2H3,(H2,23,31)/t6-,7-,14-,15-,21-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
917 demeclocycline
Synonyms Click here for help
Declomycin® | Ledermycin®
Database Links Click here for help
Specialist databases
Antibiotic DB Antibiotic DB Database logo Demeclocycline
Other databases
CAS Registry No. 127-33-3 (source: WHO INN record)
ChEMBL Ligand CHEMBL1591
DrugBank Ligand DB00618
GtoPdb PubChem SID 405560346
PubChem CID 54680690
Search Google for chemical match using the InChIKey GUXHBMASAHGULD-SEYHBJAFSA-N
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UniChem Compound Search for chemical match using the InChIKey GUXHBMASAHGULD-SEYHBJAFSA-N
UniChem Connectivity Search for chemical match using the InChIKey GUXHBMASAHGULD-SEYHBJAFSA-N