| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA376941
Max Phase: Preclinical
Molecular Formula: C20H20BrN3O6
Molecular Weight: 478.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CCNC(=O)CCc2ccc(c([N+](=O)[O-])c2)Oc2cc(cc(Br)c2O)CCN1
Standard InChI: InChI=1S/C20H20BrN3O6/c21-14-9-13-5-7-22-19(26)6-8-23-18(25)4-2-12-1-3-16(15(10-12)24(28)29)30-17(11-13)20(14)27/h1,3,9-11,27H,2,4-8H2,(H,22,26)(H,23,25)
Standard InChI Key: SXUIRPYMJKUCAW-UHFFFAOYSA-N
Associated Targets(Human)
RyR1/FKBP12 34 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: 478.30 | Molecular Weight (Monoisotopic): 477.0535 | AlogP: 2.97 | #Rotatable Bonds: 1 |
| Polar Surface Area: 130.80 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.06 | CX Basic pKa: | CX LogP: 2.55 | CX LogD: 2.05 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.43 | Np Likeness Score: 0.84 |
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] |
Source
Source(1):