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ID: ALA2253367
Max Phase: Preclinical
Molecular Formula: C25H22OS
Molecular Weight: 370.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CC(=S)C2=C(C1)Oc1ccc3ccccc3c1C2c1ccccc1
Standard InChI: InChI=1S/C25H22OS/c1-25(2)14-20-24(21(27)15-25)22(17-9-4-3-5-10-17)23-18-11-7-6-8-16(18)12-13-19(23)26-20/h3-13,22H,14-15H2,1-2H3
Standard InChI Key: JHLWIZXWQUVYEI-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: 370.52 | Molecular Weight (Monoisotopic): 370.1391 | AlogP: 6.81 | #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: 6.35 | CX LogD: 6.35 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.44 | Np Likeness Score: -0.18 |
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):