OCTENIDINE HYDROCHLORIDE

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: U84956NU4B

Structure
InChI Key SMGTYJPMKXNQFY-UHFFFAOYSA-N
Smile CCCCCCCCN=c1ccn(CCCCCCCCCCn2ccc(=NCCCCCCCC)cc2)cc1.Cl.Cl
InChI
InChI=1S/C36H62N4.2ClH/c1-3-5-7-9-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-11-12-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-10-8-6-4-2;;/h23-26,31-34H,3-22,27-30H2,1-2H3;2*1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H64Cl2N4
Molecular Weight 623.84
AlogP 9.63
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 25.0
Polar Surface Area 34.58
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 40.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 0-100

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Tinea Pedis 2 D014008 ClinicalTrials
Eczema 2 D004485 ClinicalTrials
Candidiasis 2 D002177 ClinicalTrials
Gingivitis 2 D005891 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL36342
EPA CompTox DTXSID90221025
FDA SRS U84956NU4B
PubChem 51166
SureChEMBL SCHEMBL126065
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