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ID: ALA2253377
Max Phase: Preclinical
Molecular Formula: C23H17NO3S
Molecular Weight: 387.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(C2C3=C(CCCC3=S)Oc3ccc4ccccc4c32)cc1
Standard InChI: InChI=1S/C23H17NO3S/c25-24(26)16-11-8-15(9-12-16)21-22-17-5-2-1-4-14(17)10-13-19(22)27-18-6-3-7-20(28)23(18)21/h1-2,4-5,8-13,21H,3,6-7H2
Standard InChI Key: RMLZPTYKKXDZCK-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: 387.46 | Molecular Weight (Monoisotopic): 387.0929 | AlogP: 6.08 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.37 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.70 | CX LogD: 5.70 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.30 | Np Likeness Score: -0.65 |
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):