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ID: ALA1910542
Max Phase: Preclinical
Molecular Formula: C18H10N4O2S2
Molecular Weight: 378.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C(Sc2ncccn2)=C(Sc2ncccn2)C(=O)c2ccccc21
Standard InChI: InChI=1S/C18H10N4O2S2/c23-13-11-5-1-2-6-12(11)14(24)16(26-18-21-9-4-10-22-18)15(13)25-17-19-7-3-8-20-17/h1-10H
Standard InChI Key: SIAZHYJHLDJXPK-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: 378.44 | Molecular Weight (Monoisotopic): 378.0245 | AlogP: 3.44 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.70 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.48 | CX LogP: 2.52 | CX LogD: 2.52 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.64 | Np Likeness Score: -0.50 |
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):