ID: ALA3717818
Chembl Id: CHEMBL3717818
PubChem CID: 58345702
Max Phase: Preclinical
Molecular Formula: C13H7ClF3N3O
Molecular Weight: 313.67
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1ccc2nc(Cl)n(-c3ccccc3C(F)(F)F)c2n1
Standard InChI: InChI=1S/C13H7ClF3N3O/c14-12-18-8-5-6-10(21)19-11(8)20(12)9-4-2-1-3-7(9)13(15,16)17/h1-6H,(H,19,21)
Standard InChI Key: WCZAIPUNQWQDFD-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: 313.67 | Molecular Weight (Monoisotopic): 313.0230 | AlogP: 3.80 | #Rotatable Bonds: 1 |
| Polar Surface Area: 50.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.63 | CX Basic pKa: ┄ | CX LogP: 4.37 | CX LogD: 4.37 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.74 | Np Likeness Score: -1.33 |
| 1. (2013) 3H-imidazo[4,5-b]pyridin-5-ol derivatives useful in the treatment of GPR81 receptor disorders, |
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