| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2289505
Max Phase: Preclinical
Molecular Formula: C12H8Cl3N3O3S
Molecular Weight: 380.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1c(Cl)cccc1Cl)c1c(Cl)nc2n1CCS2(=O)=O
Standard InChI: InChI=1S/C12H8Cl3N3O3S/c13-6-2-1-3-7(14)8(6)16-11(19)9-10(15)17-12-18(9)4-5-22(12,20)21/h1-3H,4-5H2,(H,16,19)
Standard InChI Key: GRMIWTLAEKVTRK-UHFFFAOYSA-N
Associated Targets(non-human)
Parastagonospora nodorum 325 Activities
Oculimacula yallundae 312 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 |
|---|
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: 380.64 | Molecular Weight (Monoisotopic): 378.9352 | AlogP: 2.88 | #Rotatable Bonds: 2 |
| Polar Surface Area: 81.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.85 | CX Basic pKa: | CX LogP: 2.63 | CX LogD: 2.63 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.87 | Np Likeness Score: -1.39 |
References
| 1. Andreani A, Rambaldi M, Locatelli A.. (1995) Synthesis and fungicide activity of 2,3-dihydroimidazo [2,1-b]thiazole-5-carboxamides., 70 (4): [PMID:8765698] [10.1016/0031-6865(95)00038-0] |
Source
Source(1):