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ID: ALA2424743
Max Phase: Preclinical
Molecular Formula: C21H14Cl5NO2S
Molecular Weight: 521.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C(Sc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)=C(N2CCCCC2)C(=O)c2ccccc21
Standard InChI: InChI=1S/C21H14Cl5NO2S/c22-12-13(23)15(25)20(16(26)14(12)24)30-21-17(27-8-4-1-5-9-27)18(28)10-6-2-3-7-11(10)19(21)29/h2-3,6-7H,1,4-5,8-9H2
Standard InChI Key: HKEABVWKKMVBJG-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: 521.68 | Molecular Weight (Monoisotopic): 518.9188 | AlogP: 7.82 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.38 | Molecular Species: | HBA: 4 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.78 | CX LogD: 6.78 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.30 | Np Likeness Score: -0.36 |
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):