ID: ALA3717447
Chembl Id: CHEMBL3717447
PubChem CID: 58345637
Max Phase: Preclinical
Molecular Formula: C13H9F3N4OS
Molecular Weight: 326.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1nc2ccc(O)nc2n1-c1ccccc1SC(F)(F)F
Standard InChI: InChI=1S/C13H9F3N4OS/c14-13(15,16)22-9-4-2-1-3-8(9)20-11-7(18-12(20)17)5-6-10(21)19-11/h1-6H,(H2,17,18)(H,19,21)
Standard InChI Key: SIABBSOBOXBZBJ-UHFFFAOYSA-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: 326.30 | Molecular Weight (Monoisotopic): 326.0449 | AlogP: 3.32 | #Rotatable Bonds: 2 |
| Polar Surface Area: 76.96 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.78 | CX Basic pKa: 4.09 | CX LogP: 4.41 | CX LogD: 4.41 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.71 | Np Likeness Score: -1.22 |
| 1. (2013) 3H-imidazo[4,5-b]pyridin-5-ol derivatives useful in the treatment of GPR81 receptor disorders, |
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