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ID: ALA2424733
Max Phase: Preclinical
Molecular Formula: C24H30O6S2
Molecular Weight: 478.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOC(=O)CCSC1=C(SCCC(=O)OCCCC)C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C24H30O6S2/c1-3-5-13-29-19(25)11-15-31-23-21(27)17-9-7-8-10-18(17)22(28)24(23)32-16-12-20(26)30-14-6-4-2/h7-10H,3-6,11-16H2,1-2H3
Standard InChI Key: BJRGTMKZAPBJGG-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: 478.63 | Molecular Weight (Monoisotopic): 478.1484 | AlogP: 5.21 | #Rotatable Bonds: 14 |
| Polar Surface Area: 86.74 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.42 | CX LogD: 4.42 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.27 | Np Likeness Score: -0.23 |
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):