ID: ALA3718427
Chembl Id: CHEMBL3718427
PubChem CID: 86655261
Max Phase: Preclinical
Molecular Formula: C13H17N3O4S
Molecular Weight: 311.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CS(=O)(=O)Oc1ccc2nc(O)n(C3CCCCC3)c2n1
Standard InChI: InChI=1S/C13H17N3O4S/c1-21(18,19)20-11-8-7-10-12(15-11)16(13(17)14-10)9-5-3-2-4-6-9/h7-9H,2-6H2,1H3,(H,14,17)
Standard InChI Key: FBRFLFBYZFOUCO-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: 311.36 | Molecular Weight (Monoisotopic): 311.0940 | AlogP: 1.98 | #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: 11.88 | CX Basic pKa: ┄ | CX LogP: 2.51 | CX LogD: 2.51 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.87 | Np Likeness Score: -1.01 |
| 1. (2013) 3H-imidazo[4,5-b]pyridin-5-ol derivatives useful in the treatment of GPR81 receptor disorders, |
Source(1):
