| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA265976
Max Phase: Preclinical
Molecular Formula: C32H40N2O9
Molecular Weight: 596.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CCC2(O)C3(C)CC4(O)OC2(C1NC(=O)c1ccccc1)C1(O)C3(O)C(OC(=O)c2ccc[nH]2)C(O)(C(C)C)C41C
Standard InChI: InChI=1S/C32H40N2O9/c1-17(2)29(39)24(42-23(36)20-12-9-15-33-20)30(40)25(4)16-28(38)26(29,5)32(30,41)31(43-28)21(18(3)13-14-27(25,31)37)34-22(35)19-10-7-6-8-11-19/h6-12,15,17-18,21,24,33,37-41H,13-14,16H2,1-5H3,(H,34,35)
Standard InChI Key: VDBOIUBTODJOJT-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: 596.68 | Molecular Weight (Monoisotopic): 596.2734 | AlogP: 1.25 | #Rotatable Bonds: 5 |
| Polar Surface Area: 181.57 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.23 | CX Basic pKa: | CX LogP: 1.67 | CX LogD: 1.67 |
| Aromatic Rings: 2 | Heavy Atoms: 43 | QED Weighted: 0.25 | Np Likeness Score: 1.65 |
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):