| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3588978
Max Phase: Preclinical
Molecular Formula: C26H44N4O13S
Molecular Weight: 652.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)OCC[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4O[C@H](CN)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](N)C[C@H]3N)[C@H](O)[C@@H](N)[C@@H]2O)cc1
Standard InChI: InChI=1S/C26H44N4O13S/c1-10-2-4-11(5-3-10)44(37,38)39-7-6-14-17(31)16(30)19(33)25(40-14)42-23-12(28)8-13(29)24(22(23)36)43-26-21(35)20(34)18(32)15(9-27)41-26/h2-5,12-26,31-36H,6-9,27-30H2,1H3/t12-,13+,14-,15-,16+,17-,18-,19-,20+,21-,22-,23+,24-,25-,26-/m1/s1
Standard InChI Key: NMZPSGIKVWBKRF-OBHSWUIPSA-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: 652.72 | Molecular Weight (Monoisotopic): 652.2626 | AlogP: -5.18 | #Rotatable Bonds: 10 |
| Polar Surface Area: 305.75 | Molecular Species: BASE | HBA: 17 | HBD: 10 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 14 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.05 | CX Basic pKa: 9.54 | CX LogP: -4.44 | CX LogD: -9.86 |
| Aromatic Rings: 1 | Heavy Atoms: 44 | QED Weighted: 0.11 | Np Likeness Score: 0.84 |
References
| 1. Chang CW, Takemoto JY.. (2014) Antifungal Amphiphilic Aminoglycosides., 5 (8): [PMID:25110571] [10.1039/c4md00078a] |
Source
Source(1):