ID: ALA2420015
Chembl Id: CHEMBL2420015
PubChem CID: 72164333
Max Phase: Preclinical
Molecular Formula: C11H12N3NaO4
Molecular Weight: 251.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C([O-])C1=CCCN(Cc2cc(=O)[nH]c(=O)[nH]2)C1.[Na+]
Standard InChI: InChI=1S/C11H13N3O4.Na/c15-9-4-8(12-11(18)13-9)6-14-3-1-2-7(5-14)10(16)17;/h2,4H,1,3,5-6H2,(H,16,17)(H2,12,13,15,18);/q;+1/p-1
Standard InChI Key: PKBFTPJHVJGWHY-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: 251.24 | Molecular Weight (Monoisotopic): 251.0906 | AlogP: -0.72 | #Rotatable Bonds: 3 |
| Polar Surface Area: 106.26 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.09 | CX Basic pKa: 7.59 | CX LogP: -3.62 | CX LogD: -3.80 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.66 | 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] |
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