OCTENIDINE HYDROCHLORIDE

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Synonyms
Status
Molecule Category Salt-form
UNII U84956NU4B
EPA CompTox DTXSID90221025

Structure

InChI Key SMGTYJPMKXNQFY-UHFFFAOYSA-N
Smiles 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
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
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cryptococcus neoformans var. grubii
- - - - 0-100

Cross References

Resources Reference
ChEMBL CHEMBL36342
FDA SRS U84956NU4B
PubChem 51166
SureChEMBL SCHEMBL126065
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