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ID: ALA2114149
Max Phase: Preclinical
Molecular Formula: C14H22N2O4
Molecular Weight: 282.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)C(=O)c1cc([C@H]2NC[C@@H](O)[C@H]2O)oc1C
Standard InChI: InChI=1S/C14H22N2O4/c1-4-16(5-2)14(19)9-6-11(20-8(9)3)12-13(18)10(17)7-15-12/h6,10,12-13,15,17-18H,4-5,7H2,1-3H3/t10-,12-,13-/m1/s1
Standard InChI Key: JMGMYORMUHCVGM-RAIGVLPGSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 282.34 | Molecular Weight (Monoisotopic): 282.1580 | AlogP: 0.44 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.17 | CX Basic pKa: 7.68 | CX LogP: -0.57 | CX LogD: -1.03 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.75 | Np Likeness Score: -0.17 |
References
| 1. Moreno-Vargas AJ, Demange R, Fuentes J, Robina I, Vogel P.. (2002) Synthesis of [(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]-5-methylfuran-4-carboxylic acid derivatives: new leads as selective beta-galactosidase inhibitors., 12 (17): [PMID:12161128] [10.1016/s0960-894x(02)00397-9] |
