| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2287019
Max Phase: Preclinical
Molecular Formula: C22H34N2O5S
Molecular Weight: 438.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC#CCOc1ccc(CCNC(=O)C(NS(C)(=O)=O)C(CC)CC)cc1OC
Standard InChI: InChI=1S/C22H34N2O5S/c1-6-9-10-15-29-19-12-11-17(16-20(19)28-4)13-14-23-22(25)21(18(7-2)8-3)24-30(5,26)27/h11-12,16,18,21,24H,6-8,13-15H2,1-5H3,(H,23,25)
Standard InChI Key: IEINNMQIIGDPBV-UHFFFAOYSA-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 |
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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 |
|---|
Properties
| Molecular Weight: 438.59 | Molecular Weight (Monoisotopic): 438.2188 | AlogP: 2.50 | #Rotatable Bonds: 12 |
| 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: 9.47 | CX Basic pKa: | CX LogP: 3.14 | CX LogD: 3.13 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: -0.54 |
References
| 1. Lamberth C. (2010) Amino acid chemistry in crop protection, 66 (36): [10.1016/j.tet.2010.06.008] |
Source
Source(1):