| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276757
Max Phase: Preclinical
Molecular Formula: C19H22N2O5S
Molecular Weight: 390.46
Associated Items:
Representations
Canonical SMILES: CS[C@@]12CC3=CC=C[C@H](O)[C@H]3N1C(=O)[C@@H]1C[C@@H]3C(=O)CC[C@@H](O)[C@@H]3N1C2=O
Standard InChI: InChI=1S/C19H22N2O5S/c1-27-19-8-9-3-2-4-13(23)15(9)21(19)17(25)11-7-10-12(22)5-6-14(24)16(10)20(11)18(19)26/h2-4,10-11,13-16,23-24H,5-8H2,1H3/t10-,11+,13+,14-,15+,16-,19-/m1/s1
Standard InChI Key: FKGFNDCDCVJKOJ-LOVZFBTJSA-N
Associated Targets(non-human)
Gaeumannomyces graminis 93 Activities
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 390.46 | Molecular Weight (Monoisotopic): 390.1249 | AlogP: -0.17 | #Rotatable Bonds: 1 |
| Polar Surface Area: 98.15 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.98 | CX Basic pKa: | CX LogP: -0.32 | CX LogD: -0.32 |
| Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.65 | Np Likeness Score: 2.28 |
References
| 1. El-Hossary EM, Cheng C, Hamed MM, Hamed MM, El-Sayed Hamed AN, Ohlsen K, Hentschel U, Abdelmohsen UR.. (2017) Antifungal potential of marine natural products., 126 [PMID:27936443] [10.1016/j.ejmech.2016.11.022] |
Source
Source(1):