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ID: ALA1910541
Max Phase: Preclinical
Molecular Formula: C20H14O4S2
Molecular Weight: 382.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C(SCc2ccco2)=C(SCc2ccco2)C(=O)c2ccccc21
Standard InChI: InChI=1S/C20H14O4S2/c21-17-15-7-1-2-8-16(15)18(22)20(26-12-14-6-4-10-24-14)19(17)25-11-13-5-3-9-23-13/h1-10H,11-12H2
Standard InChI Key: MRBQKFYNUIKQHN-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: 382.46 | Molecular Weight (Monoisotopic): 382.0334 | AlogP: 5.33 | #Rotatable Bonds: 6 |
| Polar Surface Area: 60.42 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.31 | CX LogD: 3.31 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.57 | Np Likeness Score: -0.52 |
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):