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ID: ALA4206024
Max Phase: Preclinical
Molecular Formula: C26H52N4O11
Molecular Weight: 596.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOC[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]3O)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1OCCCC
Standard InChI: InChI=1S/C26H52N4O11/c1-3-5-7-36-11-15-24(37-8-6-4-2)16(30)18(32)25(39-15)40-22-12(28)9-13(29)23(21(22)35)41-26-20(34)19(33)17(31)14(10-27)38-26/h12-26,31-35H,3-11,27-30H2,1-2H3/t12-,13+,14-,15-,16-,17-,18-,19+,20-,21-,22+,23-,24-,25+,26-/m1/s1
Standard InChI Key: AUOORERGZBGZSB-FRMWMBFKSA-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: 596.72 | Molecular Weight (Monoisotopic): 596.3633 | AlogP: -3.64 | #Rotatable Bonds: 14 |
| Polar Surface Area: 260.61 | Molecular Species: BASE | HBA: 15 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 13 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.07 | CX Basic pKa: 9.50 | CX LogP: -3.13 | CX LogD: -8.45 |
| Aromatic Rings: 0 | Heavy Atoms: 41 | QED Weighted: 0.09 | Np Likeness Score: 1.15 |
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):