| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5180539
Max Phase: Preclinical
Molecular Formula: C33H57N3O9
Molecular Weight: 639.83
Associated Items:
Representations
Canonical SMILES: CCCCC[C@@H]1OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C1=O
Standard InChI: InChI=1S/C33H57N3O9/c1-10-13-16-19-25-28(37)34(7)23(5)32(41)44-27(21-18-15-12-3)30(39)36(9)24(6)33(42)45-26(20-17-14-11-2)29(38)35(8)22(4)31(40)43-25/h22-27H,10-21H2,1-9H3/t22-,23-,24-,25+,26+,27+/m1/s1
Standard InChI Key: IAASOIULJHHJRF-DKYHJMRNSA-N
Associated Targets(non-human)
Ryanodine receptor 2 21 Activities
Molecule Features
| Natural Product: Yes | 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: 639.83 | Molecular Weight (Monoisotopic): 639.4095 | AlogP: 4.02 | #Rotatable Bonds: 12 |
| Polar Surface Area: 139.83 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.21 | CX LogD: 5.21 |
| Aromatic Rings: 0 | Heavy Atoms: 45 | QED Weighted: 0.18 | Np Likeness Score: 0.57 |
References
| 1. Smith AN, Thorpe MP, Blackwell DJ, Batiste SM, Hopkins CR, Schley ND, Knollmann BC, Johnston JN.. (2022) Structure-Activity Relationships for the N-Me- Versus N-H-Amide Modification to Macrocyclic ent-Verticilide Antiarrhythmics., 13 (11.0): [PMID:36385927] [10.1021/acsmedchemlett.2c00377] |
| 2. 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):