| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA76532
Max Phase: Preclinical
Molecular Formula: C25H36N2O8
Molecular Weight: 492.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CCC2(O)C3(OC4(O)CC2(C)C2(NO)C(OC(=O)c5ccc[nH]5)C(O)(C(C)C)C4(C)C23)C1O
Standard InChI: InChI=1S/C25H36N2O8/c1-12(2)24(32)18(34-16(29)14-7-6-10-26-14)23(27-33)17-20(24,5)22(31)11-19(23,4)21(30)9-8-13(3)15(28)25(17,21)35-22/h6-7,10,12-13,15,17-18,26-28,30-33H,8-9,11H2,1-5H3
Standard InChI Key: RYSCAAZJTKRCID-UHFFFAOYSA-N
Associated Targets(Human)
Ryanodine receptor 1 56 Activities
Associated Targets(non-human)
Ryanodine receptor 1 126 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Rattus norvegicus 775804 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: 492.57 | Molecular Weight (Monoisotopic): 492.2472 | AlogP: 0.68 | #Rotatable Bonds: 4 |
| Polar Surface Area: 164.50 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.47 | CX Basic pKa: 3.19 | CX LogP: 0.76 | CX LogD: 0.76 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.24 | Np Likeness Score: 1.68 |
References
| 1. Jefferies PR, Blumenkopf TA, Gengo PJ, Cole LC, Casida JE.. (1996) Ryanodine action at calcium release channels. 1. importance of hydroxyl substituents., 39 (12): [PMID:8691427] [10.1021/jm950711l] |
Source
Source(1):