| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA469518
Max Phase: Preclinical
Molecular Formula: C22H16N10O5
Molecular Weight: 500.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: [N-]=[N+]=NCc1cc(CN2C(=O)CN(/N=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C2=O)cc(N=[N+]=[N-])c1
Standard InChI: InChI=1S/C22H16N10O5/c23-28-25-10-14-7-15(9-17(8-14)27-29-24)12-30-21(33)13-31(22(30)34)26-11-19-5-6-20(37-19)16-1-3-18(4-2-16)32(35)36/h1-9,11H,10,12-13H2/b26-11+
Standard InChI Key: QMQFDWKEULTUEA-KBKYJPHKSA-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: 500.44 | Molecular Weight (Monoisotopic): 500.1305 | AlogP: 5.41 | #Rotatable Bonds: 9 |
| Polar Surface Area: 206.78 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.93 | CX Basic pKa: | CX LogP: 3.68 | CX LogD: 3.45 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.07 | Np Likeness Score: -1.00 |
References
| 1. Hosoya T, Inoue A, Hiramatsu T, Aoyama H, Ikemoto T, Suzuki M.. (2009) Facile synthesis of diazido-functionalized biaryl compounds as radioisotope-free photoaffinity probes by Suzuki-Miyaura coupling., 17 (6): [PMID:19231204] [10.1016/j.bmc.2009.01.070] |
Source
Source(1):