OCTENIDINE

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Synonyms:	OCTENIDINA OCTENIDINE COMPONENT OF LAS-41003
Status:	Phase 2
Entry Type:	Small molecule
Molecule Category:	UNKNOWN
ATC:	R02AA21
UNII:	OZE0372S5A

Structure


InChI Key	ZVXNYZWXUADSRV-UHFFFAOYSA-N
Smile	CCCCCCCCN=c1ccn(CCCCCCCCCCn2ccc(=NCCCCCCCC)cc2)cc1
InChI	InChI=1S/C36H62N4/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

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C36H62N4
Molecular Weight	550.92
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

Action	Mechanism of Action	Reference
None	Antiseptic

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb	-	-	-	-	-47.18--5.18

Indications

Mesh Heading	Maximum Phase	Mesh ID	Reference

Related Entries

Scaffolds

Target Level :

Level 3

Level 4

Level 5

Level 6

Extend network:

Indication

Mechanism of Action

Primary Target

Target Level

Cross References

Resources	Reference
ChEBI	135826
ChEMBL	CHEMBL1199480
DrugBank	DB12624
DrugCentral	3394
EPA CompTox	DTXSID70221427
FDA SRS	OZE0372S5A
PubChem	51167
SureChEMBL	SCHEMBL124821
ZINC	ZINC000008214632

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