| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3589943
Max Phase: Preclinical
Molecular Formula: C22H45N5O9
Molecular Weight: 523.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCO[C@H]1[C@H](N)[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H](N)C[C@H]2N)O[C@@H]1C
Standard InChI: InChI=1S/C22H45N5O9/c1-3-4-5-32-18-8(2)33-22(16(30)12(18)26)36-20-10(25)6-9(24)19(17(20)31)35-21-13(27)15(29)14(28)11(7-23)34-21/h8-22,28-31H,3-7,23-27H2,1-2H3/t8-,9+,10-,11-,12-,13-,14-,15-,16-,17+,18-,19-,20+,21-,22-/m1/s1
Standard InChI Key: UWYHGDGUXQYIGS-PVLGAKHPSA-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: 523.63 | Molecular Weight (Monoisotopic): 523.3217 | AlogP: -4.47 | #Rotatable Bonds: 9 |
| Polar Surface Area: 257.17 | Molecular Species: BASE | HBA: 14 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 14 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.43 | CX Basic pKa: 9.51 | CX LogP: -4.15 | CX LogD: -10.28 |
| Aromatic Rings: 0 | Heavy Atoms: 36 | QED Weighted: 0.13 | Np Likeness Score: 1.35 |
References
| 1. Chang CW, Takemoto JY.. (2014) Antifungal Amphiphilic Aminoglycosides., 5 (8): [PMID:25110571] [10.1039/c4md00078a] |
Source
Source(1):