| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA212154
Max Phase: Preclinical
Molecular Formula: C20H22BrN3O4
Molecular Weight: 448.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1cc2ccc1Oc1cc(cc(Br)c1O)CCNC(=O)CCNC(=O)CC2
Standard InChI: InChI=1S/C20H22BrN3O4/c21-14-9-13-5-7-23-19(26)6-8-24-18(25)4-2-12-1-3-16(15(22)10-12)28-17(11-13)20(14)27/h1,3,9-11,27H,2,4-8,22H2,(H,23,26)(H,24,25)
Standard InChI Key: GGXMZDGJOAHEGN-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: 448.32 | Molecular Weight (Monoisotopic): 447.0794 | AlogP: 2.64 | #Rotatable Bonds: 0 |
| Polar Surface Area: 113.68 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.10 | CX Basic pKa: 2.78 | CX LogP: 1.78 | CX LogD: 1.31 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.46 | Np Likeness Score: 1.18 |
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):