| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3588977
Max Phase: Preclinical
Molecular Formula: C27H55N5O9S
Molecular Weight: 625.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCSCC[C@H]1O[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)[C@H](O)[C@@H](N)[C@@H]1O
Standard InChI: InChI=1S/C27H55N5O9S/c1-2-3-4-5-6-7-9-42-10-8-15-19(33)17(31)22(36)27(38-15)41-25-14(30)11-13(29)24(23(25)37)40-26-18(32)21(35)20(34)16(12-28)39-26/h13-27,33-37H,2-12,28-32H2,1H3/t13-,14+,15+,16+,17-,18+,19+,20+,21+,22+,23-,24+,25-,26+,27+/m0/s1
Standard InChI Key: SHAPHEALKUZUJG-CWOTYCJXSA-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: 625.83 | Molecular Weight (Monoisotopic): 625.3720 | AlogP: -2.83 | #Rotatable Bonds: 15 |
| Polar Surface Area: 268.17 | Molecular Species: BASE | HBA: 15 | HBD: 10 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 15 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.40 | CX Basic pKa: 9.54 | CX LogP: -2.47 | CX LogD: -8.69 |
| Aromatic Rings: 0 | Heavy Atoms: 42 | QED Weighted: 0.08 | Np Likeness Score: 0.94 |
References
| 1. Chang CW, Takemoto JY.. (2014) Antifungal Amphiphilic Aminoglycosides., 5 (8): [PMID:25110571] [10.1039/c4md00078a] |
Source
Source(1):