| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA544520
Max Phase: Preclinical
Molecular Formula: C20H37BrN2
Molecular Weight: 304.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Br.CCCCCCCCn1ccc(=NCCCCCCC)cc1
Standard InChI: InChI=1S/C20H36N2.BrH/c1-3-5-7-9-11-13-17-22-18-14-20(15-19-22)21-16-12-10-8-6-4-2;/h14-15,18-19H,3-13,16-17H2,1-2H3;1H
Standard InChI Key: KKQKXEVXKDQXQC-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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 304.52 | Molecular Weight (Monoisotopic): 304.2878 | AlogP: 5.72 | #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: 10.57 | CX LogP: 6.65 | CX LogD: 3.68 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.41 | Np Likeness Score: -0.29 |
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):