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ID: ALA1910532
Max Phase: Preclinical
Molecular Formula: C17H10Cl2O2S
Molecular Weight: 349.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C(Cl)=C(SCc2ccc(Cl)cc2)C(=O)c2ccccc21
Standard InChI: InChI=1S/C17H10Cl2O2S/c18-11-7-5-10(6-8-11)9-22-17-14(19)15(20)12-3-1-2-4-13(12)16(17)21/h1-8H,9H2
Standard InChI Key: KHVUQOZLYSKFPV-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: 349.24 | Molecular Weight (Monoisotopic): 347.9779 | AlogP: 5.10 | #Rotatable Bonds: 3 |
| Polar Surface Area: 34.14 | Molecular Species: | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.49 | CX LogD: 4.49 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.77 | Np Likeness Score: -0.67 |
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):