| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4210382
Max Phase: Preclinical
Molecular Formula: C24H48N4O11
Molecular Weight: 568.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCO[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]3O)[C@@H](N)C[C@H]2N)O[C@@H]1CO
Standard InChI: InChI=1S/C24H48N4O11/c1-2-3-4-5-6-35-22-13(9-29)37-23(16(31)14(22)28)38-20-10(26)7-11(27)21(19(20)34)39-24-18(33)17(32)15(30)12(8-25)36-24/h10-24,29-34H,2-9,25-28H2,1H3/t10-,11+,12-,13-,14-,15-,16-,17+,18-,19-,20+,21-,22-,23+,24-/m1/s1
Standard InChI Key: FCDNWWGAPYFBOC-GUPPHEFQSA-N
Associated Targets(Human)
Gap junction beta-2 protein 74 Activities
HeLa 62764 Activities
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Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
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Escherichia coli 133304 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 568.67 | Molecular Weight (Monoisotopic): 568.3320 | AlogP: -4.69 | #Rotatable Bonds: 12 |
| 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: 12.07 | CX Basic pKa: 9.34 | CX LogP: -4.20 | CX LogD: -9.24 |
| Aromatic Rings: 0 | Heavy Atoms: 39 | QED Weighted: 0.10 | Np Likeness Score: 1.46 |
References
| 1. AlFindee MN, Subedi YP, Fiori MC, Krishnan S, Kjellgren A, Altenberg GA, Chang CT.. (2018) Inhibition of Connexin Hemichannels by New Amphiphilic Aminoglycosides without Antibiotic Activity., 9 (7): [PMID:30034603] [10.1021/acsmedchemlett.8b00158] |
Source
Source(1):