DOXYCYCLINE HYCLATE

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Trade Names
Synonyms
Status
Molecule Category Mixture
UNII 19XTS3T51U
EPA CompTox DTXSID4041020

Structure

InChI Key HALQELOKLVRWRI-VDBOFHIQSA-N
Smiles CCO.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.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.Cl.O
InChI
InChI=1S/2C22H24N2O8.C2H6O.2ClH.H2O/c2*1-7-8-5-4-6-9(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;1-2-3;;;/h2*4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);3H,2H2,1H3;2*1H;1H2/t2*7-,10+,14+,15-,17-,22-;;;;/m00..../s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C46H58Cl2N4O18
Molecular Weight 1025.89
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

Mechanism of Action Action Reference
Bacterial 70S ribosome inhibitor INHIBITOR PubMed DailyMed

Target Conservation

Protein: Matrix metalloproteinase-1
Description: Interstitial collagenase
Organism : Homo sapiens
P03956 ENSG00000196611
Protein: Matrix metalloproteinase 7
Description: Matrilysin
Organism : Homo sapiens
P09237 ENSG00000137673
Protein: Matrix metalloproteinase 8
Description: Neutrophil collagenase
Organism : Homo sapiens
P22894 ENSG00000118113
Protein: Matrix metalloproteinase 13
Description: Collagenase 3
Organism : Homo sapiens
P45452 ENSG00000137745

Cross References

Resources Reference
ChEBI 34730
ChEMBL CHEMBL3989740
FDA SRS 19XTS3T51U
KEGG C06973
PDB DXT
SureChEMBL SCHEMBL40929
ZINC ZINC16052277
CONTENTS