| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA308132
Max Phase: Preclinical
Molecular Formula: C25H36N2O9
Molecular Weight: 508.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CCC2(O)C3(C)CC4(O)OC2(C1NO)C1(O)C3(O)C(OC(=O)c2ccc[nH]2)C(O)(C(C)C)C41C
Standard InChI: InChI=1S/C25H36N2O9/c1-12(2)22(31)17(35-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(36-21)15(27-34)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-34H,8-9,11H2,1-5H3
Standard InChI Key: AYGAQHOTEVPPGS-UHFFFAOYSA-N
Associated Targets(Human)
Ryanodine receptor 1 56 Activities
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: 508.57 | Molecular Weight (Monoisotopic): 508.2421 | AlogP: -0.20 | #Rotatable Bonds: 4 |
| Polar Surface Area: 184.73 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.23 | CX Basic pKa: 3.66 | CX LogP: 0.10 | CX LogD: 0.10 |
| Aromatic Rings: 1 | Heavy Atoms: 36 | QED Weighted: 0.20 | Np Likeness Score: 2.13 |
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):