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ID: ALA2114150
Max Phase: Preclinical
Molecular Formula: C13H20N2O4
Molecular Weight: 268.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1oc([C@@H]2NC[C@@H](O)[C@H]2O)cc1C(=O)NC(C)C
Standard InChI: InChI=1S/C13H20N2O4/c1-6(2)15-13(18)8-4-10(19-7(8)3)11-12(17)9(16)5-14-11/h4,6,9,11-12,14,16-17H,5H2,1-3H3,(H,15,18)/t9-,11+,12-/m1/s1
Standard InChI Key: VHRUAYMCMAKGDX-ADEWGFFLSA-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: 268.31 | Molecular Weight (Monoisotopic): 268.1423 | AlogP: 0.09 | #Rotatable Bonds: 3 |
| Polar Surface Area: 94.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.15 | CX Basic pKa: 7.68 | CX LogP: -0.73 | CX LogD: -1.19 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.62 | Np Likeness Score: 0.00 |
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] |
