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ID: ALA3299126
Max Phase: Preclinical
Molecular Formula: C24H24ClNO
Molecular Weight: 342.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(c1ccccc1)[N+](C)(C)CC1=Cc2cccc3cccc(c23)C1=O.[Cl-]
Standard InChI: InChI=1S/C24H24NO.ClH/c1-17(18-9-5-4-6-10-18)25(2,3)16-21-15-20-13-7-11-19-12-8-14-22(23(19)20)24(21)26;/h4-15,17H,16H2,1-3H3;1H/q+1;/p-1
Standard InChI Key: XDJAHYOUZIGHKW-UHFFFAOYSA-M
Associated Targets(non-human)
Enterococcus faecalis 29875 Activities
Streptococcus mutans 2687 Activities
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Actinomyces naeslundii 215 Activities
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Aggregatibacter actinomycetemcomitans 150 Activities
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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: 342.46 | Molecular Weight (Monoisotopic): 342.1852 | AlogP: 5.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 17.07 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.71 | CX LogD: 0.71 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.59 | Np Likeness Score: 0.43 |
References
| 1. Späth A, Leibl C, Cieplik F, Lehner K, Regensburger J, Hiller KA, Bäumler W, Schmalz G, Maisch T.. (2014) Improving photodynamic inactivation of bacteria in dentistry: highly effective and fast killing of oral key pathogens with novel tooth-colored type-II photosensitizers., 57 (12): [PMID:24884918] [10.1021/jm4019492] |
Source
Source(1):