| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA307508
Max Phase: Preclinical
Molecular Formula: C27H37NO7
Molecular Weight: 487.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1CCC2(O)C3(C)CC4(O)OC2(C1C)C1(O)C3(C)C(OC(=O)c2ccc[nH]2)C(O)(C(C)C)C41C
Standard InChI: InChI=1S/C27H37NO7/c1-14(2)25(32)19(34-18(29)17-9-8-12-28-17)21(6)20(5)13-24(31)22(25,7)27(21,33)26(35-24)16(4)15(3)10-11-23(20,26)30/h8-9,12,14,16,19,28,30-33H,3,10-11,13H2,1-2,4-7H3
Standard InChI Key: MRVNLUNOQZMULN-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 |
|---|
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: 487.59 | Molecular Weight (Monoisotopic): 487.2570 | AlogP: 2.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 132.24 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.38 | CX Basic pKa: | CX LogP: 2.26 | CX LogD: 2.26 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.33 | Np Likeness Score: 2.15 |
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):