ID: ALA3715375
Chembl Id: CHEMBL3715375
PubChem CID: 58345644
Max Phase: Preclinical
Molecular Formula: C12H14ClN3O
Molecular Weight: 251.72
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1ccc2nc(Cl)n(C3CCCCC3)c2n1
Standard InChI: InChI=1S/C12H14ClN3O/c13-12-14-9-6-7-10(17)15-11(9)16(12)8-4-2-1-3-5-8/h6-8H,1-5H2,(H,15,17)
Standard InChI Key: FTMNFQMNRIXFIQ-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: 251.72 | Molecular Weight (Monoisotopic): 251.0825 | AlogP: 3.30 | #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: 11.68 | CX Basic pKa: 0.27 | CX LogP: 3.64 | CX LogD: 3.64 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.85 | Np Likeness Score: -0.97 |
| 1. (2013) 3H-imidazo[4,5-b]pyridin-5-ol derivatives useful in the treatment of GPR81 receptor disorders, |
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