ID: ALA2420002
Chembl Id: CHEMBL2420002
PubChem CID: 72164459
Max Phase: Preclinical
Molecular Formula: C13H16ClNO3
Molecular Weight: 233.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.O=C(O)C1=CC(O)CN(Cc2ccccc2)C1
Standard InChI: InChI=1S/C13H15NO3.ClH/c15-12-6-11(13(16)17)8-14(9-12)7-10-4-2-1-3-5-10;/h1-6,12,15H,7-9H2,(H,16,17);1H
Standard InChI Key: GQPSFWZUUMCHKY-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: 233.27 | Molecular Weight (Monoisotopic): 233.1052 | AlogP: 0.87 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.77 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.41 | CX Basic pKa: 8.48 | CX LogP: -1.65 | CX LogD: -1.68 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.81 | Np Likeness Score: 0.08 |
| 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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