ID: ALA3715927
Chembl Id: CHEMBL3715927
PubChem CID: 58345656
Max Phase: Preclinical
Molecular Formula: C13H7ClF3N3OS
Molecular Weight: 345.73
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1ccc2nc(Cl)n(-c3ccccc3SC(F)(F)F)c2n1
Standard InChI: InChI=1S/C13H7ClF3N3OS/c14-12-18-7-5-6-10(21)19-11(7)20(12)8-3-1-2-4-9(8)22-13(15,16)17/h1-6H,(H,19,21)
Standard InChI Key: HLUCMICIQGMDBP-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: 345.73 | Molecular Weight (Monoisotopic): 344.9950 | AlogP: 4.39 | #Rotatable Bonds: 2 |
| Polar Surface Area: 50.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.63 | CX Basic pKa: ┄ | CX LogP: 5.46 | CX LogD: 5.46 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.70 | Np Likeness Score: -1.32 |
| 1. (2013) 3H-imidazo[4,5-b]pyridin-5-ol derivatives useful in the treatment of GPR81 receptor disorders, |
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