ID: ALA3716678
Chembl Id: CHEMBL3716678
PubChem CID: 58345757
Max Phase: Preclinical
Molecular Formula: C15H21N3O
Molecular Weight: 259.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC1(n2c(C)nc3ccc(O)nc32)CCCCC1
Standard InChI: InChI=1S/C15H21N3O/c1-3-15(9-5-4-6-10-15)18-11(2)16-12-7-8-13(19)17-14(12)18/h7-8H,3-6,9-10H2,1-2H3,(H,17,19)
Standard InChI Key: PUEPYFSVPYKVIU-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: 259.35 | Molecular Weight (Monoisotopic): 259.1685 | AlogP: 3.51 | #Rotatable Bonds: 2 |
| 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: 11.85 | CX Basic pKa: 3.07 | CX LogP: 3.65 | CX LogD: 3.65 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.90 | Np Likeness Score: -0.80 |
| 1. (2013) 3H-imidazo[4,5-b]pyridin-5-ol derivatives useful in the treatment of GPR81 receptor disorders, |
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