ID: ALA3716136
Chembl Id: CHEMBL3716136
PubChem CID: 86655263
Max Phase: Preclinical
Molecular Formula: C13H10BrN3O4S
Molecular Weight: 384.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CS(=O)(=O)Oc1ccc2nc(O)n(-c3ccccc3Br)c2n1
Standard InChI: InChI=1S/C13H10BrN3O4S/c1-22(19,20)21-11-7-6-9-12(16-11)17(13(18)15-9)10-5-3-2-4-8(10)14/h2-7H,1H3,(H,15,18)
Standard InChI Key: QFPLHCNDSQRVOH-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: 384.21 | Molecular Weight (Monoisotopic): 382.9575 | AlogP: 2.23 | #Rotatable Bonds: 3 |
| Polar Surface Area: 94.31 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.06 | CX Basic pKa: ┄ | CX LogP: 3.14 | CX LogD: 3.14 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.70 | Np Likeness Score: -1.09 |
| 1. (2013) 3H-imidazo[4,5-b]pyridin-5-ol derivatives useful in the treatment of GPR81 receptor disorders, |
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