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ID: ALA3299031
Max Phase: Preclinical
Molecular Formula: C18H20ClNO2
Molecular Weight: 282.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[N+](C)(CCO)CC1=Cc2cccc3cccc(c23)C1=O.[Cl-]
Standard InChI: InChI=1S/C18H20NO2.ClH/c1-19(2,9-10-20)12-15-11-14-7-3-5-13-6-4-8-16(17(13)14)18(15)21;/h3-8,11,20H,9-10,12H2,1-2H3;1H/q+1;/p-1
Standard InChI Key: ARRZMBLVFDFRCQ-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: 282.36 | Molecular Weight (Monoisotopic): 282.1489 | AlogP: 2.49 | #Rotatable Bonds: 4 |
| Polar Surface Area: 37.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.97 | CX Basic pKa: | CX LogP: -2.12 | CX LogD: -2.12 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.87 | Np Likeness Score: 0.81 |
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):