DEMECLOCYCLINE HYDROCHLORIDE

Search structure
Trade Names:
Synonyms:
Status: Approved (1960)
Entry Type: Small molecule
Molecule Category: Salt
UNII: 29O079NTYT
Parent Compound: DEMECLOCYCLINE

Structure
InChI Key GVSJQNRGSCOSNJ-KBHRXELFSA-N
Smile CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12.Cl
InChI
InChI=1S/C21H21ClN2O8.ClH/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;/h3-4,6-7,14-15,25-26,28-29,32H,5H2,1-2H3,(H2,23,31);1H/t6-,7-,14-,15-,21-;/m0./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H22Cl2N2O8
Molecular Weight 501.32
AlogP 0.26
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 2.0
Polar Surface Area 181.62
Molecular species ZWITTERION
Aromatic Rings 1.0
Heavy Atoms 32.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Bacterial 70S ribosome inhibitor PubMed Wikipedia
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
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Indications

Mesh Heading Maximum Phase Mesh ID Reference
Osteomyelitis 0 D010019 ClinicalTrials

Related Entries

Scaffolds

Parent

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
General disorders and administration site conditions
15.15
Metabolism and nutrition disorders
12.12
Psychiatric disorders
12.12
Cardiac disorders
9.09
Endocrine disorders
9.09
Immune system disorders
9.09
Renal and urinary disorders
9.09
Gastrointestinal disorders
6.06
Respiratory, thoracic and mediastinal disorders
6.06
Blood and lymphatic system disorders
3.03
Investigations
3.03
Nervous system disorders
3.03
Skin and subcutaneous tissue disorders
3.03

Cross References

Resources Reference
ChEBI 59725
ChEMBL CHEMBL1200474
EPA CompTox DTXSID0045252
FDA SRS 29O079NTYT
SureChEMBL SCHEMBL41286
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