CHLORHEXIDINE

Search structure
Synonyms:
Status: Approved (1976)
Entry Type: Small molecule
Molecule Category: Parent
ATC: A01AB03
UNII: R4KO0DY52L

Structure
InChI Key GHXZTYHSJHQHIJ-UHFFFAOYSA-N
Smile N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1
InChI
InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H30Cl2N10
Molecular Weight 505.46
AlogP 4.18
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 9.0
Polar Surface Area 167.58
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 34.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - 2000 -
Enzyme Protease Metallo protease Metallo protease MAM clan Metallo protease M10A subfamily
- 7630 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- 210 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC47 family of multidrug and toxin extrusion transporters
- 500 - - 86

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Infections 4 D007239 ClinicalTrials
Dental Caries 3 D003731 ClinicalTrials
Neutropenia 3 D009503 ClinicalTrials
Pharyngitis 3 D010612 ClinicalTrials
Gingivitis 3 D005891 ClinicalTrials
Staphylococcal Infections 3 D013203 ClinicalTrials
Communicable Diseases 3 D003141 ClinicalTrials
Periodontitis 3 D010518 ClinicalTrials
Bacterial Infections 3 D001424 ClinicalTrials
Bacteremia 3 D016470 ClinicalTrials
Pneumonia 3 D011014 ClinicalTrials
Severe Acute Respiratory Syndrome 2 D045169 ClinicalTrials
Pulmonary Disease, Chronic Obstructive 2 D029424 ClinicalTrials
Pneumonia, Ventilator-Associated 2 D053717 ClinicalTrials
Stomatitis 2 D013280 ClinicalTrials
Neonatal Sepsis 2 D000071074 ClinicalTrials
Acanthamoeba Keratitis 2 D015823 ClinicalTrials
Diabetic Foot 2 D017719 ClinicalTrials
Periodontal Diseases 2 D010510 ClinicalTrials
Peri-Implantitis 2 D057873 ClinicalTrials

Related Entries

Salt
UNKNOWN

Cross References

Resources Reference
CAS NUMBER 55-56-1
ChEBI 3614
ChEMBL CHEMBL790
DrugBank DB00878
DrugCentral 597
EPA CompTox DTXSID2033314
FDA SRS R4KO0DY52L
Human Metabolome Database HMDB0015016
KEGG C06902
PharmGKB PA164776863
PubChem 2713
SureChEMBL SCHEMBL3984
ZINC ZINC000014768621
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