| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4793190
Max Phase: Preclinical
Molecular Formula: C34H52N4O13
Molecular Weight: 724.81
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(COC[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4O[C@H](CN)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](N)C[C@H]3N)[C@H](O)[C@@H](N)[C@@H]2OCc2ccc(OC)cc2)cc1
Standard InChI: InChI=1S/C34H52N4O13/c1-44-18-7-3-16(4-8-18)13-46-15-23-32(47-14-17-5-9-19(45-2)10-6-17)24(38)26(40)33(49-23)50-30-20(36)11-21(37)31(29(30)43)51-34-28(42)27(41)25(39)22(12-35)48-34/h3-10,20-34,39-43H,11-15,35-38H2,1-2H3/t20-,21+,22-,23-,24-,25-,26-,27+,28-,29-,30+,31-,32-,33-,34-/m1/s1
Standard InChI Key: PAEFMESOZSPQRM-DTPHEGETSA-N
Associated Targets(Human)
Gap junction alpha-1 protein 92 Activities
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: 724.81 | Molecular Weight (Monoisotopic): 724.3531 | AlogP: -2.83 | #Rotatable Bonds: 14 |
| Polar Surface Area: 279.07 | Molecular Species: BASE | HBA: 17 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 13 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.07 | CX Basic pKa: 9.50 | CX LogP: -2.64 | CX LogD: -7.96 |
| Aromatic Rings: 2 | Heavy Atoms: 51 | QED Weighted: 0.09 | Np Likeness Score: 0.85 |
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):