4-Octylimino-1-[10-(4-octylimino-4H-pyridin-1-yl)-decyl]-piperidine

ID: ALA1199480

Cas Number: 71251-02-0

PubChem CID: 51167

Product Number: N694028, Order Now?

Max Phase: Phase

Molecular Formula: C36H62N4

Molecular Weight: 550.92

Molecule Type: Small molecule

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Associated Items:

Names and Identifiers

Synonyms: Octenidine | OCTENIDINE|71251-02-0|1-Octanamine, N,N'-(1,10-decanediyldi-1(4H)-pyridinyl-4-ylidene)bis-|OZE0372S5A|N-octyl-1-[10-(4-octyliminopyridin-1-yl)decyl]pyridin-4-imine|Octenidine (INN)|OCTENIDINE [INN]|Win41464;Win-41464;Win 41464|N,N'-(1,1'-(Decane-1,10-diyl)bis(pyridin-1(1H)-yl-4(1H)-ylidene))bis(octan-1-amine)|Octenidina|Octenidinum|Octenidine [INN:BAN]|Octenidinum [INN-Latin]|Octenidina [INN-Spanish]|UNII-OZE0372S5A|Octenidin|OCTENIDINE [MI]|1,1'-Decamethylebis-(1,4-dihydro-4-(octaiShow More

Synonyms from Alternative Forms(13): Octenidine dihydrochloride | Octenidine | Octenidine hcl | Octenidine hydrochloride | Sensidin do | LAS-189962 | LAS189962 | WIN 41464-2 | WIN-41464-2 | Octenidine disaccharin | Octenidine saccharin | WIN 41,464-6 | WIN-41464-6

Canonical SMILES:  CCCCCCCCN=c1ccn(CCCCCCCCCCn2ccc(=NCCCCCCCC)cc2)cc1

Standard 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

Standard InChI Key:  ZVXNYZWXUADSRV-UHFFFAOYSA-N

Molfile:  

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M  END

Associated Targets(Human)

HDAC6 Tclin Histone deacetylase 6 (20808 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Streptococcus sobrinus (228 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Actinomyces viscosus (309 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SARS-CoV-2 (38078 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: YesAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Biocomponents

Calculated Properties

Molecular Weight: 550.92Molecular Weight (Monoisotopic): 550.4974AlogP: 9.63#Rotatable Bonds: 25
Polar Surface Area: 34.58Molecular Species: BASEHBA: 4HBD:
#RO5 Violations: 2HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 10.89CX LogP: 11.06CX LogD: 5.09
Aromatic Rings: 2Heavy Atoms: 40QED Weighted: 0.11Np Likeness Score: -0.16

References

1. Wentland MP, Bailey DM, Powles RG, Slee AM, Sedlock DM..  (1988)  The in vitro dental plaque inhibitory properties of a series of N-[1-alkyl-4(1H)-pyridinylidene]alkylamines.,  31  (10): [PMID:3172139] [10.1021/jm00118a030]
2. WHO Anatomical Therapeutic Chemical Classification, 
3. Unpublished dataset, 
4. Ellen Van Damme.  (2021)  Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity,  [10.6019/CHEMBL4651402]
5. Bernhard Ellinger, Justus Dick, Vanessa Lage-Rupprecht, Bruce Schultz, Andrea Zaliani, Marcin Namysl, Stephan Gebel, Ole Pless, Jeanette Reinshagen, Christian Ebeling, Alexander Esser, Marc Jacobs, Carsten Claussen, and Martin Hofmann-Apitius.  (2021)  HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators,  [10.6019/CHEMBL4808148]