| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4798420
Max Phase: Preclinical
Molecular Formula: C30H44N4O13
Molecular Weight: 668.70
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2cc(C(=O)NC[C@H]3O[C@H](O[C@H]4[C@H](O)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](N)[C@H]5O)[C@H](N)C[C@@H]4N)[C@H](O)[C@@H](O)[C@@H]3O)ccc2c1
Standard InChI: InChI=1S/C30H44N4O13/c1-43-14-5-4-11-6-13(3-2-12(11)7-14)28(42)34-9-17-21(37)23(39)24(40)30(44-17)47-27-16(32)8-15(31)26(25(27)41)46-29-22(38)19(33)20(36)18(10-35)45-29/h2-7,15-27,29-30,35-41H,8-10,31-33H2,1H3,(H,34,42)/t15-,16+,17-,18-,19+,20-,21-,22-,23+,24-,25-,26+,27-,29-,30-/m1/s1
Standard InChI Key: BDHJVCQQWTYUAQ-MDWBYSHNSA-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 |
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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: 668.70 | Molecular Weight (Monoisotopic): 668.2905 | AlogP: -4.66 | #Rotatable Bonds: 9 |
| Polar Surface Area: 294.92 | Molecular Species: BASE | HBA: 16 | HBD: 11 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 14 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.05 | CX Basic pKa: 9.34 | CX LogP: -4.56 | CX LogD: -8.29 |
| Aromatic Rings: 2 | Heavy Atoms: 47 | QED Weighted: 0.12 | Np Likeness Score: 0.77 |
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):