DEMECLOCYCLINE HYDROCHLORIDE

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII 29O079NTYT
EPA CompTox DTXSID0045252
Parent Compound: DEMECLOCYCLINE

Structure

InChI Key GVSJQNRGSCOSNJ-KBHRXELFSA-N
Smiles 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

Mechanism of Action Action Reference
Bacterial 70S ribosome inhibitor 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
- - - - 90.61-104.72
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 90.61-104.72
Plasmodium falciparum
- 794.33-794.33 - - -

Cross References

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