| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA305888
Max Phase: Preclinical
Molecular Formula: C25H33NO8
Molecular Weight: 475.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C4(C)C(C(C)C)C(OC(=O)c2ccc[nH]2)C31O
Standard InChI: InChI=1S/C25H33NO8/c1-12(2)15-17(33-18(28)14-7-6-10-26-14)23(31)19(4)11-22(30)20(15,5)25(23,32)24(34-22)16(27)13(3)8-9-21(19,24)29/h6-7,10,12,15-17,26-27,29-32H,3,8-9,11H2,1-2,4-5H3
Standard InChI Key: ABJVBGARBPTTIF-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 |
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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: 475.54 | Molecular Weight (Monoisotopic): 475.2206 | AlogP: 0.62 | #Rotatable Bonds: 3 |
| Polar Surface Area: 152.47 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.30 | CX Basic pKa: | CX LogP: 0.68 | CX LogD: 0.68 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.27 | Np Likeness Score: 2.14 |
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):