| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2287021
Max Phase: Preclinical
Molecular Formula: C20H28N2O7S
Molecular Weight: 440.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC#CCOc1ccc(CCNC(=O)[C@H](CCC(=O)O)NS(C)(=O)=O)cc1OC
Standard InChI: InChI=1S/C20H28N2O7S/c1-4-5-6-13-29-17-9-7-15(14-18(17)28-2)11-12-21-20(25)16(8-10-19(23)24)22-30(3,26)27/h7,9,14,16,22H,4,8,10-13H2,1-3H3,(H,21,25)(H,23,24)/t16-/m0/s1
Standard InChI Key: WDPCEEYEKATBOM-INIZCTEOSA-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: 440.52 | Molecular Weight (Monoisotopic): 440.1617 | AlogP: 0.93 | #Rotatable Bonds: 12 |
| Polar Surface Area: 131.03 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.81 | CX Basic pKa: | CX LogP: 1.01 | CX LogD: -2.25 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.41 | Np Likeness Score: -0.37 |
References
| 1. Lamberth C. (2010) Amino acid chemistry in crop protection, 66 (36): [10.1016/j.tet.2010.06.008] |
Source
Source(1):