ID: ALA2420016
Chembl Id: CHEMBL2420016
PubChem CID: 72164452
Max Phase: Preclinical
Molecular Formula: C14H14N3NaO2
Molecular Weight: 257.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C([O-])C1=CCCN(Cc2nc3ccccc3[nH]2)C1.[Na+]
Standard InChI: InChI=1S/C14H15N3O2.Na/c18-14(19)10-4-3-7-17(8-10)9-13-15-11-5-1-2-6-12(11)16-13;/h1-2,4-6H,3,7-9H2,(H,15,16)(H,18,19);/q;+1/p-1
Standard InChI Key: VEJQXWLNYYEFTC-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: 257.29 | Molecular Weight (Monoisotopic): 257.1164 | AlogP: 1.78 | #Rotatable Bonds: 3 |
| Polar Surface Area: 69.22 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.49 | CX Basic pKa: 6.95 | CX LogP: -1.17 | CX LogD: -1.64 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.88 | Np Likeness Score: -0.80 |
| 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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