| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5187175
Max Phase: Preclinical
Molecular Formula: C21H27N3O2
Molecular Weight: 353.47
Associated Items:
Representations
Canonical SMILES: CC(C)=CCn1cc(CC2NC(=O)C(C(C)C)NC2=O)c2ccccc21
Standard InChI: InChI=1S/C21H27N3O2/c1-13(2)9-10-24-12-15(16-7-5-6-8-18(16)24)11-17-20(25)23-19(14(3)4)21(26)22-17/h5-9,12,14,17,19H,10-11H2,1-4H3,(H,22,26)(H,23,25)
Standard InChI Key: MGOFATRHLJYLQK-UHFFFAOYSA-N
Associated Targets(non-human)
Pyricularia oryzae 1832 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: 353.47 | Molecular Weight (Monoisotopic): 353.2103 | AlogP: 2.79 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.13 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.17 | CX Basic pKa: | CX LogP: 3.15 | CX LogD: 3.15 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.81 | Np Likeness Score: 0.98 |
References
| 1. Almeida MC, Resende DISP, da Costa PM, Pinto MMM, Sousa E.. (2021) Tryptophan derived natural marine alkaloids and synthetic derivatives as promising antimicrobial agents., 209 [PMID:33153766] [10.1016/j.ejmech.2020.112945] |
| 2. 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):