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ID: ALA2424738
Max Phase: Preclinical
Molecular Formula: C21H23NO6S
Molecular Weight: 417.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)CCSC1=C(N2CCC3(CC2)OCCO3)C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C21H23NO6S/c1-26-16(23)6-13-29-20-17(18(24)14-4-2-3-5-15(14)19(20)25)22-9-7-21(8-10-22)27-11-12-28-21/h2-5H,6-13H2,1H3
Standard InChI Key: DTPXRTAHSHZGNK-UHFFFAOYSA-N
Associated Targets(non-human)
Yamadazyma tenuis 183 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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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
| 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: 417.48 | Molecular Weight (Monoisotopic): 417.1246 | AlogP: 2.41 | #Rotatable Bonds: 5 |
| Polar Surface Area: 82.14 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.96 | CX LogD: 1.96 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.68 | Np Likeness Score: -0.49 |
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):