| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2289504
Max Phase: Preclinical
Molecular Formula: C18H13Cl2N3O3S
Molecular Weight: 422.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1c(Cl)cccc1Cl)c1c(-c2ccccc2)nc2n1CCS2(=O)=O
Standard InChI: InChI=1S/C18H13Cl2N3O3S/c19-12-7-4-8-13(20)15(12)21-17(24)16-14(11-5-2-1-3-6-11)22-18-23(16)9-10-27(18,25)26/h1-8H,9-10H2,(H,21,24)
Standard InChI Key: ZDRYTJBYXIYVOZ-UHFFFAOYSA-N
Associated Targets(non-human)
Oculimacula yallundae 312 Activities
Parastagonospora nodorum 325 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Properties
| Molecular Weight: 422.29 | Molecular Weight (Monoisotopic): 421.0055 | AlogP: 3.90 | #Rotatable Bonds: 3 |
| 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: 13.40 | CX Basic pKa: | CX LogP: 3.84 | CX LogD: 3.84 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.69 | Np Likeness Score: -1.24 |
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):