| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA377464
Max Phase: Preclinical
Molecular Formula: C8H6IN3O2
Molecular Weight: 303.06
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cc(I)ccc1N=[N+]=[N-]
Standard InChI: InChI=1S/C8H6IN3O2/c1-14-8(13)6-4-5(9)2-3-7(6)11-12-10/h2-4H,1H3
Standard InChI Key: QAAWZVVPVQTCBN-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: 303.06 | Molecular Weight (Monoisotopic): 302.9505 | AlogP: 3.02 | #Rotatable Bonds: 2 |
| Polar Surface Area: 75.06 | Molecular Species: | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.33 | CX LogD: 3.21 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.28 | Np Likeness Score: -1.07 |
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):