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ID: ALA1910534
Max Phase: Preclinical
Molecular Formula: C16H18O4S
Molecular Weight: 306.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC1=C(SCCCCO)C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C16H18O4S/c1-2-20-15-13(18)11-7-3-4-8-12(11)14(19)16(15)21-10-6-5-9-17/h3-4,7-8,17H,2,5-6,9-10H2,1H3
Standard InChI Key: VEXIKWCWTMOSPE-UHFFFAOYSA-N
Associated Targets(non-human)
Yamadazyma tenuis 183 Activities
Mycobacterium 258 Activities
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Staphylococcus aureus 210822 Activities
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Escherichia coli 133304 Activities
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Aspergillus niger 16508 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: 306.38 | Molecular Weight (Monoisotopic): 306.0926 | AlogP: 2.82 | #Rotatable Bonds: 7 |
| Polar Surface Area: 63.60 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.61 | CX LogD: 1.61 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.78 | Np Likeness Score: 0.04 |
References
| 1. Ibis C, Tuyun AF, Ozsoy-Gunes Z, Bahar H, Stasevych MV, Musyanovych RY, Komarovska-Porokhnyavets O, Novikov V.. (2011) Synthesis and biological evaluation of novel nitrogen- and sulfur-containing hetero-1,4-naphthoquinones as potent antifungal and antibacterial agents., 46 (12): [PMID:22019185] [10.1016/j.ejmech.2011.09.048] |
Source
Source(1):