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ID: ALA2252739
Max Phase: Preclinical
Molecular Formula: C14H22BrN3O3S
Molecular Weight: 392.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC(=O)c1csnn1)OCCCCCCCCCCBr
Standard InChI: InChI=1S/C14H22BrN3O3S/c15-9-7-5-3-1-2-4-6-8-10-21-14(20)16-13(19)12-11-22-18-17-12/h11H,1-10H2,(H,16,19,20)
Standard InChI Key: ONCOGXJJGARMDO-UHFFFAOYSA-N
Associated Targets(non-human)
Alternaria kikuchiana 71 Activities
Fusarium graminearum 1554 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: 392.32 | Molecular Weight (Monoisotopic): 391.0565 | AlogP: 3.92 | #Rotatable Bonds: 11 |
| Polar Surface Area: 81.18 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.59 | CX Basic pKa: | CX LogP: 4.50 | CX LogD: 3.66 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.46 | Np Likeness Score: -1.23 |
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):