| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2287023
Max Phase: Preclinical
Molecular Formula: C23H27ClN2O5S
Molecular Weight: 479.00
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC#CCOc1ccc(CCNC(=O)C(NS(C)(=O)=O)c2ccc(Cl)cc2)cc1OC
Standard InChI: InChI=1S/C23H27ClN2O5S/c1-4-5-6-15-31-20-12-7-17(16-21(20)30-2)13-14-25-23(27)22(26-32(3,28)29)18-8-10-19(24)11-9-18/h7-12,16,22,26H,4,13-15H2,1-3H3,(H,25,27)
Standard InChI Key: KIDUMJRRQFPTMO-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: 479.00 | Molecular Weight (Monoisotopic): 478.1329 | AlogP: 3.09 | #Rotatable Bonds: 10 |
| 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: 9.37 | CX Basic pKa: | CX LogP: 3.33 | CX LogD: 3.33 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.51 | Np Likeness Score: -0.89 |
References
| 1. Lamberth C. (2010) Amino acid chemistry in crop protection, 66 (36): [10.1016/j.tet.2010.06.008] |
Source
Source(1):