| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2252745
Max Phase: Preclinical
Molecular Formula: C12H19N3O2S2
Molecular Weight: 301.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCSC(=O)NC(=O)c1csnn1
Standard InChI: InChI=1S/C12H19N3O2S2/c1-2-3-4-5-6-7-8-18-12(17)13-11(16)10-9-19-15-14-10/h9H,2-8H2,1H3,(H,13,16,17)
Standard InChI Key: HGZBPBZPQKGGGE-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: 301.44 | Molecular Weight (Monoisotopic): 301.0919 | AlogP: 3.48 | #Rotatable Bonds: 8 |
| Polar Surface Area: 71.95 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.63 | CX Basic pKa: | CX LogP: 4.16 | CX LogD: 3.96 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.74 | Np Likeness Score: -1.33 |
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):