ID: ALA2420003
Chembl Id: CHEMBL2420003
PubChem CID: 73355251
Max Phase: Preclinical
Molecular Formula: C12H15ClN2O3
Molecular Weight: 234.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.O=C(O)C1=CC(O)CN(Cc2ccccn2)C1
Standard InChI: InChI=1S/C12H14N2O3.ClH/c15-11-5-9(12(16)17)6-14(8-11)7-10-3-1-2-4-13-10;/h1-5,11,15H,6-8H2,(H,16,17);1H
Standard InChI Key: WBHZBDWCRKHTIS-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: 234.25 | Molecular Weight (Monoisotopic): 234.1004 | AlogP: 0.27 | #Rotatable Bonds: 3 |
| Polar Surface Area: 73.66 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.12 | CX Basic pKa: 7.56 | CX LogP: -2.76 | CX LogD: -2.94 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.78 | Np Likeness Score: -0.62 |
| 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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