| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2287022
Max Phase: Preclinical
Molecular Formula: C20H30N2O5S2
Molecular Weight: 442.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC#CCOc1ccc(CCNC(=O)[C@H](CCSC)NS(C)(=O)=O)cc1OC
Standard InChI: InChI=1S/C20H30N2O5S2/c1-5-6-7-13-27-18-9-8-16(15-19(18)26-2)10-12-21-20(23)17(11-14-28-3)22-29(4,24)25/h8-9,15,17,22H,5,10-14H2,1-4H3,(H,21,23)/t17-/m0/s1
Standard InChI Key: OCSNZRRQYGTMPG-KRWDZBQOSA-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: 442.60 | Molecular Weight (Monoisotopic): 442.1596 | AlogP: 1.82 | #Rotatable Bonds: 12 |
| Polar Surface Area: 93.73 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.74 | CX Basic pKa: | CX LogP: 2.01 | CX LogD: 2.01 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.48 | 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):