DOXYCYCLINE HYDROCHLORIDE

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 4182Z6T2ET

Structure
InChI Key RUYHIJHUVHIMIR-CVHRZJFOSA-N
Smile C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.Cl
InChI
InChI=1S/C22H24N2O8.ClH/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H/t7-,10+,14+,15-,17-,22-;/m0./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H25ClN2O8
Molecular Weight 480.9
AlogP -0.35
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 2.0
Polar Surface Area 181.62
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 32.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 26
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 106

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Infections 3 D007239 ClinicalTrials
Severe Acute Respiratory Syndrome 2 D045169 ClinicalTrials
Severe Acute Respiratory Syndrome 2 D045169 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 652992
ChEMBL CHEMBL1256723
EPA CompTox DTXSID1045405
FDA SRS 4182Z6T2ET
SureChEMBL SCHEMBL40834
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