| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA469543
Max Phase: Preclinical
Molecular Formula: C21H14IN7O5
Molecular Weight: 571.29
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): [(125)I]GIF-0082
Synonyms from Alternative Forms(1):
Canonical SMILES: [N-]=[N+]=Nc1cc([125I])cc(CN2C(=O)CN(/N=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C2=O)c1
Standard InChI: InChI=1S/C21H14IN7O5/c22-15-7-13(8-16(9-15)25-26-23)11-27-20(30)12-28(21(27)31)24-10-18-5-6-19(34-18)14-1-3-17(4-2-14)29(32)33/h1-10H,11-12H2/b24-10+/i22-2
Standard InChI Key: ISWGREPYHLFWTN-UXZQPMJESA-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: 571.29 | Molecular Weight (Monoisotopic): 571.0101 | AlogP: 5.20 | #Rotatable Bonds: 7 |
| Polar Surface Area: 158.02 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.93 | CX Basic pKa: | CX LogP: 4.55 | CX LogD: 4.44 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.06 | Np Likeness Score: -1.29 |
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):