| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4792505
Max Phase: Preclinical
Molecular Formula: C28H54N4O12
Molecular Weight: 638.76
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCC(=O)NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C28H54N4O12/c1-2-3-4-5-6-7-8-9-17(34)32-11-15-20(36)22(38)23(39)28(41-15)44-26-14(30)10-13(29)25(24(26)40)43-27-21(37)18(31)19(35)16(12-33)42-27/h13-16,18-28,33,35-40H,2-12,29-31H2,1H3,(H,32,34)/t13-,14+,15-,16-,18+,19-,20-,21-,22+,23-,24-,25+,26-,27-,28-/m1/s1
Standard InChI Key: VDSHOBROBMXCMH-WOKBKBCNSA-N
Associated Targets(Human)
Gap junction beta-2 protein 74 Activities
Gap junction alpha-1 protein 92 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 638.76 | Molecular Weight (Monoisotopic): 638.3738 | AlogP: -3.99 | #Rotatable Bonds: 15 |
| Polar Surface Area: 285.69 | Molecular Species: BASE | HBA: 15 | HBD: 11 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 14 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.05 | CX Basic pKa: 9.34 | CX LogP: -3.43 | CX LogD: -7.17 |
| Aromatic Rings: 0 | Heavy Atoms: 44 | QED Weighted: 0.08 | Np Likeness Score: 1.01 |
References
| 1. Subedi YP,Kjellgren A,Roberts P,Montgomery H,Thackeray N,Fiori MC,Altenberg GA,Chang CT. (2020) Amphiphilic aminoglycosides with increased selectivity for inhibition of connexin 43 (Cx43) hemichannels., 203 [PMID:32679454] [10.1016/j.ejmech.2020.112602] |
Source
Source(1):