| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA76843
Max Phase: Preclinical
Molecular Formula: C26H38N2O8
Molecular Weight: 506.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CONC12C(OC(=O)c3ccc[nH]3)C(O)(C(C)C)C3(C)C1C14OC3(O)CC2(C)C1(O)CCC(C)C4O
Standard InChI: InChI=1S/C26H38N2O8/c1-13(2)25(33)19(35-17(30)15-8-7-11-27-15)24(28-34-6)18-21(25,5)23(32)12-20(24,4)22(31)10-9-14(3)16(29)26(18,22)36-23/h7-8,11,13-14,16,18-19,27-29,31-33H,9-10,12H2,1-6H3
Standard InChI Key: QKBSBLRVASPLKR-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: 506.60 | Molecular Weight (Monoisotopic): 506.2628 | AlogP: 0.86 | #Rotatable Bonds: 5 |
| Polar Surface Area: 153.50 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.47 | CX Basic pKa: 3.55 | CX LogP: 1.14 | CX LogD: 1.14 |
| Aromatic Rings: 1 | Heavy Atoms: 36 | QED Weighted: 0.25 | Np Likeness Score: 1.62 |
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):