| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5181505
Max Phase: Preclinical
Molecular Formula: C31H53N3O9
Molecular Weight: 611.78
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)NC(=O)[C@H](CCCCC)OC(=O)[C@@H](C)NC1=O
Standard InChI: InChI=1S/C31H53N3O9/c1-8-11-14-17-23-26(35)33-21(5)30(39)43-25(19-16-13-10-3)28(37)34(7)22(6)31(40)42-24(18-15-12-9-2)27(36)32-20(4)29(38)41-23/h20-25H,8-19H2,1-7H3,(H,32,36)(H,33,35)/t20-,21-,22-,23+,24+,25+/m1/s1
Standard InChI Key: HEZMNQKQYLPKDA-CRLGVJNESA-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: 611.78 | Molecular Weight (Monoisotopic): 611.3782 | AlogP: 3.33 | #Rotatable Bonds: 12 |
| Polar Surface Area: 157.41 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.64 | CX Basic pKa: | CX LogP: 4.76 | CX LogD: 4.76 |
| Aromatic Rings: 0 | Heavy Atoms: 43 | QED Weighted: 0.19 | Np Likeness Score: 0.90 |
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] |
Source
Source(1):