| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA76595
Max Phase: Preclinical
Molecular Formula: C24H33NO8
Molecular Weight: 463.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C1(O)C(OC(=O)c2ccc[nH]2)C2(O)C3(C)CC4(O)OC5(CCCCC35O)C2(O)C41C
Standard InChI: InChI=1S/C24H33NO8/c1-13(2)22(29)16(32-15(26)14-8-7-11-25-14)23(30)17(3)12-21(28)18(22,4)24(23,31)20(33-21)10-6-5-9-19(17,20)27/h7-8,11,13,16,25,27-31H,5-6,9-10,12H2,1-4H3
Standard InChI Key: NGWYHDQYSPYUDS-UHFFFAOYSA-N
Associated Targets(non-human)
Ryanodine receptor 1 126 Activities
Ryanodine receptor 3 35 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 463.53 | Molecular Weight (Monoisotopic): 463.2206 | AlogP: 0.60 | #Rotatable Bonds: 3 |
| Polar Surface Area: 152.47 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.24 | CX Basic pKa: | CX LogP: 0.81 | CX LogD: 0.81 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.36 | Np Likeness Score: 2.08 |
References
| 1. Jefferies PR, Gengo PJ, Watson MJ, Casida JE.. (1996) Ryanodine action at calcium release channels. 2. relation to substituents of the cyclohexane ring., 39 (12): [PMID:8691428] [10.1021/jm950712d] |
Source
Source(1):