| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266222
Max Phase: Preclinical
Molecular Formula: C34H54N2O9
Molecular Weight: 634.81
Associated Items:
Representations
Canonical SMILES: CCCCC[C@H](OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
Standard InChI: InChI=1S/C34H54N2O9/c1-10-12-15-21-27(43-31(39)25(4)36(9)33(41)45-34(5,6)7)29(37)35(8)24(3)30(38)44-28(22-16-13-11-2)32(40)42-23-26-19-17-14-18-20-26/h14,17-20,24-25,27-28H,10-13,15-16,21-23H2,1-9H3/t24-,25-,27+,28+/m1/s1
Standard InChI Key: MYHLLSWLCWUMBH-CZJMETBBSA-N
Associated Targets(non-human)
Ryanodine receptor 2 21 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 634.81 | Molecular Weight (Monoisotopic): 634.3829 | AlogP: 5.82 | #Rotatable Bonds: 18 |
| Polar Surface Area: 128.75 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.79 | CX LogD: 6.79 |
| Aromatic Rings: 1 | Heavy Atoms: 45 | QED Weighted: 0.11 | Np Likeness Score: 0.08 |
References
| 1. Smith AN, Blackwell DJ, Knollmann BC, Johnston JN.. (2021) Ring Size as an Independent Variable in Cyclooligomeric Depsipeptide Antiarrhythmic Activity., 12 (12.0): [PMID:34917258] [10.1021/acsmedchemlett.1c00508] |
Source
Source(1):