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ID: ALA2253376
Max Phase: Preclinical
Molecular Formula: C23H17ClOS
Molecular Weight: 376.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: S=C1CCCC2=C1C(c1cccc(Cl)c1)c1c(ccc3ccccc13)O2
Standard InChI: InChI=1S/C23H17ClOS/c24-16-7-3-6-15(13-16)21-22-17-8-2-1-5-14(17)11-12-19(22)25-18-9-4-10-20(26)23(18)21/h1-3,5-8,11-13,21H,4,9-10H2
Standard InChI Key: HELXNPZFIJQRMB-UHFFFAOYSA-N
Associated Targets(non-human)
Spodoptera litura 1708 Activities
Alternaria porri 47 Activities
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Fusarium oxysporum 3998 Activities
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Athelia rolfsii 768 Activities
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Macrophomina phaseolina 474 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: 376.91 | Molecular Weight (Monoisotopic): 376.0689 | AlogP: 6.83 | #Rotatable Bonds: 1 |
| Polar Surface Area: 9.23 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.37 | CX LogD: 6.37 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.43 | Np Likeness Score: -0.61 |
References
| 1. Khurana JM, Magoo D, Aggarwal K, Aggarwal N, Kumar R, Srivastava C.. (2012) Synthesis of novel 12-aryl-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thiones and evaluation of their biocidal effects., 58 [PMID:23153816] [10.1016/j.ejmech.2012.10.025] |
Source
Source(1):