| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4276736
Max Phase: Preclinical
Molecular Formula: C26H52N4O11
Molecular Weight: 596.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCO[C@H]1[C@H](O)[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](N)C[C@@H]2N)O[C@@H]1CN
Standard InChI: InChI=1S/C26H52N4O11/c1-2-3-4-5-6-7-8-37-24-14(10-27)38-25(16(30)18(24)33)40-22-12(28)9-13(29)23(21(22)36)41-26-20(35)19(34)17(32)15(11-31)39-26/h12-26,31-36H,2-11,27-30H2,1H3/t12-,13+,14+,15+,16+,17+,18+,19-,20+,21-,22+,23-,24+,25+,26+/m0/s1
Standard InChI Key: IVOSBQAXOQKFLM-MGWMYJQNSA-N
Associated Targets(non-human)
Fusarium graminearum 1554 Activities
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: 596.72 | Molecular Weight (Monoisotopic): 596.3633 | AlogP: -3.91 | #Rotatable Bonds: 14 |
| Polar Surface Area: 271.61 | Molecular Species: BASE | HBA: 15 | HBD: 10 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 14 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.13 | CX Basic pKa: 9.54 | CX LogP: -3.32 | CX LogD: -8.38 |
| Aromatic Rings: 0 | Heavy Atoms: 41 | QED Weighted: 0.09 | Np Likeness Score: 1.35 |
References
| 1. Subedi YP, AlFindee MN, Takemoto JY, Chang CT.. (2018) Antifungal amphiphilic kanamycins: new life for an old drug., 9 (6): [PMID:30108980] [10.1039/C8MD00155C] |
Source
Source(1):