ID: ALA2420011
Chembl Id: CHEMBL2420011
PubChem CID: 57707484
Max Phase: Preclinical
Molecular Formula: C13H17NO3
Molecular Weight: 235.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)[C@H]1CN(Cc2ccccc2)CC[C@H]1O
Standard InChI: InChI=1S/C13H17NO3/c15-12-6-7-14(9-11(12)13(16)17)8-10-4-2-1-3-5-10/h1-5,11-12,15H,6-9H2,(H,16,17)/t11-,12+/m0/s1
Standard InChI Key: WQAZEAVMOPGLES-NWDGAFQWSA-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: 235.28 | Molecular Weight (Monoisotopic): 235.1208 | AlogP: 0.95 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.77 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.56 | CX Basic pKa: 8.94 | CX LogP: -1.89 | CX LogD: -1.90 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.82 | Np Likeness Score: -0.33 |
| 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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