| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA77611
Max Phase: Preclinical
Molecular Formula: C24H33NO9
Molecular Weight: 479.53
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(CC(O)CCC35O)C2(O)C41C
Standard InChI: InChI=1S/C24H33NO9/c1-12(2)22(30)16(33-15(27)14-6-5-9-25-14)23(31)17(3)11-21(29)18(22,4)24(23,32)20(34-21)10-13(26)7-8-19(17,20)28/h5-6,9,12-13,16,25-26,28-32H,7-8,10-11H2,1-4H3
Standard InChI Key: WMQJRIRLNCVUDB-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 |
|---|
Ryanodine receptor 2 12 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: 479.53 | Molecular Weight (Monoisotopic): 479.2155 | AlogP: -0.43 | #Rotatable Bonds: 3 |
| Polar Surface Area: 172.70 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.24 | CX Basic pKa: | CX LogP: -0.65 | CX LogD: -0.65 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.28 | Np Likeness Score: 2.31 |
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):