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ID: ALA2253371
Max Phase: Preclinical
Molecular Formula: C26H24O3S
Molecular Weight: 416.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C2C3=C(CC(C)(C)CC3=S)Oc3ccc4ccccc4c32)ccc1O
Standard InChI: InChI=1S/C26H24O3S/c1-26(2)13-21-25(22(30)14-26)23(16-8-10-18(27)20(12-16)28-3)24-17-7-5-4-6-15(17)9-11-19(24)29-21/h4-12,23,27H,13-14H2,1-3H3
Standard InChI Key: WHLQDSPTJGYQME-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: 416.54 | Molecular Weight (Monoisotopic): 416.1446 | AlogP: 6.52 | #Rotatable Bonds: 2 |
| Polar Surface Area: 38.69 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.93 | CX Basic pKa: | CX LogP: 5.89 | CX LogD: 5.89 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.48 | Np Likeness Score: 0.14 |
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):