ID: ALA2420014
Chembl Id: CHEMBL2420014
PubChem CID: 72164331
Max Phase: Preclinical
Molecular Formula: C12H13N2NaO2
Molecular Weight: 218.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C([O-])C1=CCCN(Cc2ccncc2)C1.[Na+]
Standard InChI: InChI=1S/C12H14N2O2.Na/c15-12(16)11-2-1-7-14(9-11)8-10-3-5-13-6-4-10;/h2-6H,1,7-9H2,(H,15,16);/q;+1/p-1
Standard InChI Key: NJFJVHDZNTXWJM-UHFFFAOYSA-M
| 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: 218.26 | Molecular Weight (Monoisotopic): 218.1055 | AlogP: 1.30 | #Rotatable Bonds: 3 |
| Polar Surface Area: 53.43 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.93 | CX Basic pKa: 8.12 | CX LogP: -1.95 | CX LogD: -2.01 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.83 | Np Likeness Score: -0.27 |
| 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] |
Source(1):
