| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2252738
Max Phase: Preclinical
Molecular Formula: C20H35N3O3S
Molecular Weight: 397.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCCOC(=O)NC(=O)c1csnn1
Standard InChI: InChI=1S/C20H35N3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-20(25)21-19(24)18-17-27-23-22-18/h17H,2-16H2,1H3,(H,21,24,25)
Standard InChI Key: KDRCDXFLAABSSX-UHFFFAOYSA-N
Associated Targets(non-human)
Alternaria kikuchiana 71 Activities
Fusarium graminearum 1554 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 397.59 | Molecular Weight (Monoisotopic): 397.2399 | AlogP: 5.89 | #Rotatable Bonds: 16 |
| Polar Surface Area: 81.18 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.59 | CX Basic pKa: | CX LogP: 7.07 | CX LogD: 6.23 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.35 | Np Likeness Score: -0.96 |
References
| 1. Li Z, Wu Z, Luo F.. (2005) Synthesis and antifungal activities of alkyl N-(1,2,3-thiadiazole-4-carbonyl) carbamates and S-alkyl N-(1,2,3-thiadiazole-4-carbonyl) carbamothioates., 53 (10): [PMID:15884810] [10.1021/jf0501746] |
Source
Source(1):