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ID: ALA2424729
Max Phase: Preclinical
Molecular Formula: C26H22O4S2
Molecular Weight: 462.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CSC2=C(SCc3ccc(OC)cc3)C(=O)c3ccccc3C2=O)cc1
Standard InChI: InChI=1S/C26H22O4S2/c1-29-19-11-7-17(8-12-19)15-31-25-23(27)21-5-3-4-6-22(21)24(28)26(25)32-16-18-9-13-20(30-2)14-10-18/h3-14H,15-16H2,1-2H3
Standard InChI Key: QRTOPJGXZHTYCX-UHFFFAOYSA-N
Associated Targets(non-human)
Mycobacterium 258 Activities
Staphylococcus aureus 210822 Activities
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Escherichia coli 133304 Activities
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Aspergillus niger 16508 Activities
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Yamadazyma tenuis 183 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
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Mechanisms of Action
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Properties
| Molecular Weight: 462.59 | Molecular Weight (Monoisotopic): 462.0960 | AlogP: 6.16 | #Rotatable Bonds: 8 |
| Polar Surface Area: 52.60 | 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: 5.18 | CX LogD: 5.18 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.40 | Np Likeness Score: -0.34 |
References
| 1. Ibis C, Tuyun AF, Bahar H, Ayla SS, Stasevych MV, Musyanovych RY, Komarovska-Porokhnyavets O, Novikov V. (2013) Nucleophilic substitution reactions of 1,4-naphthoquinone and biologic properties of novel S-, S,S-, N-, and N,S-substituted 1,4-naphthoquinone derivatives, [10.1007/s00044-013-0806-y] |
Source
Source(1):