| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA76842
Max Phase: Preclinical
Molecular Formula: C32H40N6O9
Molecular Weight: 652.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CCC2(O)C3(C)CC4(O)OC2(C1NNC(=O)c1ccc(N=[N+]=[N-])cc1)C1(O)C3(O)C(OC(=O)c2ccc[nH]2)C(O)(C(C)C)C41C
Standard InChI: InChI=1S/C32H40N6O9/c1-16(2)29(43)24(46-23(40)20-7-6-14-34-20)30(44)25(4)15-28(42)26(29,5)32(30,45)31(47-28)21(17(3)12-13-27(25,31)41)36-37-22(39)18-8-10-19(11-9-18)35-38-33/h6-11,14,16-17,21,24,34,36,41-45H,12-13,15H2,1-5H3,(H,37,39)
Standard InChI Key: UBGIRMMCGXZIPH-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: 652.70 | Molecular Weight (Monoisotopic): 652.2857 | AlogP: 1.70 | #Rotatable Bonds: 7 |
| Polar Surface Area: 242.36 | Molecular Species: ACID | HBA: 11 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: -10.74 | CX Basic pKa: 2.55 | CX LogP: 1.79 | CX LogD: 1.68 |
| Aromatic Rings: 2 | Heavy Atoms: 47 | QED Weighted: 0.07 | Np Likeness Score: 1.29 |
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):