ID: ALA2419997
Chembl Id: CHEMBL2419997
Cas Number: 1452109-40-8
PubChem CID: 72164454
Max Phase: Preclinical
Molecular Formula: C14H17NO3
Molecular Weight: 247.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)C1=CC(O)CN(Cc2ccccc2)C1
Standard InChI: InChI=1S/C14H17NO3/c1-18-14(17)12-7-13(16)10-15(9-12)8-11-5-3-2-4-6-11/h2-7,13,16H,8-10H2,1H3
Standard InChI Key: OXDTUIMTHYQYDV-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: 247.29 | Molecular Weight (Monoisotopic): 247.1208 | AlogP: 0.96 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.77 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.72 | CX LogP: 1.45 | CX LogD: 0.96 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.81 | Np Likeness Score: 0.04 |
| 1. Long S, Stefani FR, Biondi S, Ghiselli G, Panunzio M.. (2013) N-Heteroarylmethyl-5-hydroxy-1,2,5,6-tetrahydropyridine-3-carboxylic acid a novel scaffold for the design of uncompetitive α-glucosidase inhibitors., 21 (18): [PMID:23910991] [10.1016/j.bmc.2013.07.012] |
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