ID: ALA3715620
Chembl Id: CHEMBL3715620
PubChem CID: 58345771
Max Phase: Preclinical
Molecular Formula: C13H17N3O
Molecular Weight: 231.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(n2cnc3ccc(O)nc32)CCCCC1
Standard InChI: InChI=1S/C13H17N3O/c1-13(7-3-2-4-8-13)16-9-14-10-5-6-11(17)15-12(10)16/h5-6,9H,2-4,7-8H2,1H3,(H,15,17)
Standard InChI Key: YHGPPQFAGCJGIT-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: 231.30 | Molecular Weight (Monoisotopic): 231.1372 | AlogP: 2.82 | #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: 11.82 | CX Basic pKa: 2.66 | CX LogP: 3.00 | CX LogD: 3.00 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.82 | Np Likeness Score: -0.42 |
| 1. (2013) 3H-imidazo[4,5-b]pyridin-5-ol derivatives useful in the treatment of GPR81 receptor disorders, |
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