ID: ALA256491
Max Phase: Preclinical
Molecular Formula: C20H18F2O
Molecular Weight: 312.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(F)[C@@H]1COc2ccc(F)cc2[C@@H]1C#Cc1ccccc1
Standard InChI: InChI=1S/C20H18F2O/c1-20(2,22)18-13-23-19-11-9-15(21)12-17(19)16(18)10-8-14-6-4-3-5-7-14/h3-7,9,11-12,16,18H,13H2,1-2H3/t16-,18+/m0/s1
Standard InChI Key: ATQIJTIWXQFRJK-FUHWJXTLSA-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: 312.36 | Molecular Weight (Monoisotopic): 312.1326 | AlogP: 4.72 | #Rotatable Bonds: 1 |
| Polar Surface Area: 9.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.90 | CX LogD: 4.90 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.69 | Np Likeness Score: -0.44 |
| 1. Tyrrell E, Tesfa KH, Greenwood I, Mann A.. (2008) The synthesis and biological evaluation of a range of novel functionalized benzopyrans as potential potassium channel activators., 18 (3): [PMID:18191566] [10.1016/j.bmcl.2007.11.135] |
Source(1):
