| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA210076
Max Phase: Preclinical
Molecular Formula: C17H16BrNO3
Molecular Weight: 362.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CCc2ccc(cc2)Oc2cc(cc(Br)c2O)CCN1
Standard InChI: InChI=1S/C17H16BrNO3/c18-14-9-12-7-8-19-16(20)6-3-11-1-4-13(5-2-11)22-15(10-12)17(14)21/h1-2,4-5,9-10,21H,3,6-8H2,(H,19,20)
Standard InChI Key: ZDPNXGGQOSNLLU-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: 362.22 | Molecular Weight (Monoisotopic): 361.0314 | AlogP: 3.55 | #Rotatable Bonds: 0 |
| Polar Surface Area: 58.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.11 | CX Basic pKa: | CX LogP: 3.48 | CX LogD: 3.02 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.75 | Np Likeness Score: 2.02 |
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):