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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
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-(octai Show 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:
RDKit 2D
40 41 0 0 0 0 0 0 0 0999 V2000
2.3292 0.8208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1250 1.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6875 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1000 0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8583 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4875 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4875 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1208 1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3292 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7167 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0500 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8583 1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5542 0.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2958 1.8208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0042 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3542 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1625 2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5083 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6542 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6292 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4833 2.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0417 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0208 2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7333 2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0917 -1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8750 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2083 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8167 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3542 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7375 1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0250 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8000 2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1208 2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3958 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5792 -1.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1167 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3417 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3458 2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 15 1 0
3 9 2 0
4 10 2 0
5 7 2 0
6 8 2 0
7 2 1 0
8 2 1 0
9 1 1 0
10 1 1 0
11 4 1 0
12 6 1 0
13 11 2 0
14 12 2 0
15 19 1 0
16 1 1 0
17 13 1 0
18 14 1 0
19 28 1 0
20 16 1 0
21 17 1 0
22 18 1 0
23 26 1 0
24 25 1 0
25 36 1 0
26 29 1 0
27 37 1 0
28 38 1 0
29 27 1 0
30 20 1 0
31 32 1 0
32 30 1 0
33 31 1 0
34 22 1 0
35 34 1 0
36 35 1 0
37 21 1 0
38 33 1 0
39 23 1 0
40 24 1 0
3 11 1 0
5 12 1 0
M END
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: YesAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 550.92Molecular Weight (Monoisotopic): 550.4974AlogP: 9.63#Rotatable Bonds: 25Polar Surface Area: 34.58Molecular Species: BASEHBA: 4HBD: ┄#RO5 Violations: 2HBA (Lipinski): 4HBD (Lipinski): ┄#RO5 Violations (Lipinski): 2CX Acidic pKa: ┄CX Basic pKa: 10.89CX LogP: 11.06CX LogD: 5.09Aromatic 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 ]