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ID: ALA2253374
Max Phase: Preclinical
Molecular Formula: C23H18OS
Molecular Weight: 342.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: S=C1CCCC2=C1C(c1ccccc1)c1c(ccc3ccccc13)O2
Standard InChI: InChI=1S/C23H18OS/c25-20-12-6-11-18-23(20)21(16-8-2-1-3-9-16)22-17-10-5-4-7-15(17)13-14-19(22)24-18/h1-5,7-10,13-14,21H,6,11-12H2
Standard InChI Key: CDRMYZOWHDRAGA-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: 342.46 | Molecular Weight (Monoisotopic): 342.1078 | AlogP: 6.17 | #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: 5.76 | CX LogD: 5.76 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.49 | Np Likeness Score: -0.30 |
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):