ID: ALA3716607
Chembl Id: CHEMBL3716607
PubChem CID: 58345646
Max Phase: Preclinical
Molecular Formula: C16H12F3N3O2
Molecular Weight: 335.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1ccc2nc(C3CC3)n(-c3ccccc3OC(F)(F)F)c2n1
Standard InChI: InChI=1S/C16H12F3N3O2/c17-16(18,19)24-12-4-2-1-3-11(12)22-14(9-5-6-9)20-10-7-8-13(23)21-15(10)22/h1-4,7-9H,5-6H2,(H,21,23)
Standard InChI Key: DXTFYENQTZMESI-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: 335.29 | Molecular Weight (Monoisotopic): 335.0882 | AlogP: 3.90 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.17 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.79 | CX Basic pKa: 2.30 | CX LogP: 4.92 | CX LogD: 4.92 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.79 | Np Likeness Score: -1.15 |
| 1. (2013) 3H-imidazo[4,5-b]pyridin-5-ol derivatives useful in the treatment of GPR81 receptor disorders, |
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