| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA213853
Max Phase: Preclinical
Molecular Formula: C20H20Br2N2O4
Molecular Weight: 512.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CCNC(=O)CCc2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)CCN1
Standard InChI: InChI=1S/C20H20Br2N2O4/c21-14-9-12-1-3-16(14)28-17-11-13(10-15(22)20(17)27)5-7-23-19(26)6-8-24-18(25)4-2-12/h1,3,9-11,27H,2,4-8H2,(H,23,26)(H,24,25)
Standard InChI Key: KAVCIWPHSSAORZ-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: 512.20 | Molecular Weight (Monoisotopic): 509.9790 | AlogP: 3.82 | #Rotatable Bonds: 0 |
| Polar Surface Area: 87.66 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.10 | CX Basic pKa: | CX LogP: 3.38 | CX LogD: 2.91 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.50 | Np Likeness Score: 1.36 |
References
| 1. Masuno MN, Pessah IN, Olmstead MM, Molinski TF.. (2006) Simplified cyclic analogues of bastadin-5. Structure-activity relationships for modulation of the RyR1/FKBP12 Ca2+ channel complex., 49 (15): [PMID:16854055] [10.1021/jm050708u] |
| 2. Zieminska E, Lazarewicz JW, Couladouros EA, Moutsos VI, Pitsinos EN.. (2008) Open-chain half-bastadins mimic the effects of cyclic bastadins on calcium homeostasis in cultured neurons., 18 (21): [PMID:18851910] [10.1016/j.bmcl.2008.09.080] |
Source
Source(1):