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ID: ALA2424734
Max Phase: Preclinical
Molecular Formula: C23H22O5S2
Molecular Weight: 442.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOC(=O)CCSC1=C(Sc2ccc(O)cc2)C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C23H22O5S2/c1-2-3-13-28-19(25)12-14-29-22-20(26)17-6-4-5-7-18(17)21(27)23(22)30-16-10-8-15(24)9-11-16/h4-11,24H,2-3,12-14H2,1H3
Standard InChI Key: LMFAIIWOTVLJMO-UHFFFAOYSA-N
Associated Targets(non-human)
Aspergillus niger 16508 Activities
Yamadazyma tenuis 183 Activities
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Mycobacterium 258 Activities
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Staphylococcus aureus 210822 Activities
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Escherichia coli 133304 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: 442.56 | Molecular Weight (Monoisotopic): 442.0909 | AlogP: 5.24 | #Rotatable Bonds: 9 |
| Polar Surface Area: 80.67 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.77 | CX Basic pKa: | CX LogP: 4.41 | CX LogD: 4.40 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.42 | Np Likeness Score: -0.29 |
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):