ID: ALA2420001
Chembl Id: CHEMBL2420001
PubChem CID: 72164458
Max Phase: Preclinical
Molecular Formula: C12H15N3O5
Molecular Weight: 281.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)C1=CC(O)CN(Cc2cc(=O)[nH]c(=O)[nH]2)C1
Standard InChI: InChI=1S/C12H15N3O5/c1-20-11(18)7-2-9(16)6-15(4-7)5-8-3-10(17)14-12(19)13-8/h2-3,9,16H,4-6H2,1H3,(H2,13,14,17,19)
Standard InChI Key: XGHVQRUGHKPZNH-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: 281.27 | Molecular Weight (Monoisotopic): 281.1012 | AlogP: -1.66 | #Rotatable Bonds: 3 |
| Polar Surface Area: 115.49 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.77 | CX Basic pKa: 6.49 | CX LogP: -1.45 | CX LogD: -1.52 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.57 | Np Likeness Score: -0.12 |
| 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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