DOXYCYCLINE CALCIUM

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII 8ZL07I20SB
Parent Compound: DOXYCYCLINE

Structure

InChI Key GJPGCACMCURAKH-YQCFNCLSSA-L
Smiles 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.[Ca+2]
InChI
InChI=1S/2C22H24N2O8.Ca/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;/h2*4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);/q;;+2/p-2/t2*7-,10+,14+,15-,17-,22-;/m00./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H46CaN4O16
Molecular Weight 926.94
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
Matrix metalloproteinase 13 inhibitor INHIBITOR PubMed PubMed 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
ChEMBL CHEMBL2364574
FDA SRS 8ZL07I20SB
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