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ID: ALA2424745
Max Phase: Preclinical
Molecular Formula: C20H11Cl5O4S2
Molecular Weight: 556.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)CCSC1=C(Sc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C20H11Cl5O4S2/c1-29-10(26)6-7-30-19-16(27)8-4-2-3-5-9(8)17(28)20(19)31-18-14(24)12(22)11(21)13(23)15(18)25/h2-5H,6-7H2,1H3
Standard InChI Key: IQZOICLYDFQWMC-UHFFFAOYSA-N
Associated Targets(non-human)
Aspergillus niger 16508 Activities
Escherichia coli 133304 Activities
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Staphylococcus aureus 210822 Activities
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Yamadazyma tenuis 183 Activities
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Mycobacterium 258 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: 556.70 | Molecular Weight (Monoisotopic): 553.8541 | AlogP: 7.63 | #Rotatable Bonds: 6 |
| Polar Surface Area: 60.44 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.41 | CX LogD: 6.41 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.21 | Np Likeness Score: -0.31 |
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):