| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2287033
Max Phase: Preclinical
Molecular Formula: C18H26N2O5S
Molecular Weight: 382.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC#CCOc1ccc(CCNC(=O)[C@H](C)NS(C)(=O)=O)cc1OC
Standard InChI: InChI=1S/C18H26N2O5S/c1-5-6-7-12-25-16-9-8-15(13-17(16)24-3)10-11-19-18(21)14(2)20-26(4,22)23/h8-9,13-14,20H,5,10-12H2,1-4H3,(H,19,21)/t14-/m0/s1
Standard InChI Key: XQGRUDHUGGVFEM-AWEZNQCLSA-N
Associated Targets(non-human)
Plasmopara viticola 181 Activities
Phytophthora infestans 820 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: 382.48 | Molecular Weight (Monoisotopic): 382.1562 | AlogP: 1.08 | #Rotatable Bonds: 9 |
| Polar Surface Area: 93.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.33 | CX Basic pKa: | CX LogP: 1.36 | CX LogD: 1.36 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.62 | Np Likeness Score: -0.86 |
References
| 1. Lamberth C. (2010) Amino acid chemistry in crop protection, 66 (36): [10.1016/j.tet.2010.06.008] |
Source
Source(1):