DOXYCYCLINE ANHYDROUS

Search structure
Synonyms:
Status: Approved (1967)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 334895S862

Structure
InChI Key JBIWCJUYHHGXTC-AKNGSSGZSA-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
InChI
InChI=1S/C22H24N2O8/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)/t7-,10+,14+,15-,17-,22-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H24N2O8
Molecular Weight 444.44
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 Protease Metallo protease Metallo protease MAM clan Metallo protease M10A subfamily
- 24000 - - -
Membrane receptor
- - - - 100
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- - - - 27
Unclassified protein
- - - - 40

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 50845
ChEMBL CHEMBL1433
DrugBank DB00254
DrugCentral 961
EPA CompTox DTXSID0037653
FDA SRS 334895S862
Human Metabolome Database HMDB0014399
KEGG C06973
PDB DXT
SureChEMBL SCHEMBL66828
ZINC ZINC000016052277
CONTENTS