ID: ALA467565
Chembl Id: CHEMBL467565
PubChem CID: 25212277
Max Phase: Preclinical
Molecular Formula: C22H18IN3O2
Molecular Weight: 483.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)c1ccc(-c2nc3cc(NC(=O)c4ccc([123I])cc4)ccc3o2)cc1
Standard InChI: InChI=1S/C22H18IN3O2/c1-26(2)18-10-5-15(6-11-18)22-25-19-13-17(9-12-20(19)28-22)24-21(27)14-3-7-16(23)8-4-14/h3-13H,1-2H3,(H,24,27)/i23-4
Standard InChI Key: OFIYMTYAPKCRIA-NSYCNWAXSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 483.31 | Molecular Weight (Monoisotopic): 483.0444 | AlogP: 5.42 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.37 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.46 | CX LogP: 5.47 | CX LogD: 5.47 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.39 | Np Likeness Score: -1.94 |
| 1. Hausner SH, Alagille D, Koren AO, Amici L, Staley JK, Cosgrove KP, Baldwin RM, Tamagnan GD.. (2009) Synthesis of 5- and 6-substituted 2-(4-dimethylaminophenyl)-1,3-benzoxazoles and their in vitro and in vivo evaluation as imaging agents for amyloid plaque., 19 (2): [PMID:19081717] [10.1016/j.bmcl.2008.05.033] |
Source(1):
