| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA544048
Max Phase: Preclinical
Molecular Formula: C21H39BrN2
Molecular Weight: 318.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Br.CCCCCCCCN=c1ccn(CC(CC)CCCC)cc1
Standard InChI: InChI=1S/C21H38N2.BrH/c1-4-7-9-10-11-12-16-22-21-14-17-23(18-15-21)19-20(6-3)13-8-5-2;/h14-15,17-18,20H,4-13,16,19H2,1-3H3;1H
Standard InChI Key: VFXOVLLIIVQXDI-UHFFFAOYSA-N
Associated Targets(non-human)
Streptococcus sobrinus 228 Activities
Actinomyces viscosus 309 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: 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 |
|---|
Properties
| Molecular Weight: 318.55 | Molecular Weight (Monoisotopic): 318.3035 | AlogP: 5.97 | #Rotatable Bonds: 13 |
| Polar Surface Area: 17.29 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.61 | CX LogP: 7.02 | CX LogD: 4.02 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.40 | Np Likeness Score: 0.05 |
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] |
Source
Source(1):