| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4215327
Max Phase: Preclinical
Molecular Formula: C34H68N4O11
Molecular Weight: 708.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCOC[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]1OCCCCCCCC
Standard InChI: InChI=1S/C34H68N4O11/c1-3-5-7-9-11-13-15-44-19-23-32(45-16-14-12-10-8-6-4-2)24(38)26(40)33(47-23)48-30-20(36)17-21(37)31(29(30)43)49-34-28(42)27(41)25(39)22(18-35)46-34/h20-34,39-43H,3-19,35-38H2,1-2H3/t20-,21+,22-,23-,24-,25-,26-,27+,28-,29-,30+,31-,32-,33+,34-/m1/s1
Standard InChI Key: DLZZAWDAIZWFCB-WPQJOJLOSA-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: 708.93 | Molecular Weight (Monoisotopic): 708.4885 | AlogP: -0.52 | #Rotatable Bonds: 22 |
| 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: 0.43 | CX LogD: -4.89 |
| Aromatic Rings: 0 | Heavy Atoms: 49 | QED Weighted: 0.06 | Np Likeness Score: 1.01 |
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):