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(L-threo)-3-(Prop-2-yn-1-yloxy)aspartate
ID: ALA4166966
Chembl Id: CHEMBL4166966
PubChem CID: 145952717
Max Phase: Preclinical
Molecular Formula: C7H9NO5
Molecular Weight: 187.15
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: C#CCO[C@H](C(=O)O)[C@H](N)C(=O)O
Standard InChI: InChI=1S/C7H9NO5/c1-2-3-13-5(7(11)12)4(8)6(9)10/h1,4-5H,3,8H2,(H,9,10)(H,11,12)/t4-,5-/m0/s1
Standard InChI Key: HCNYCPKRZDPBQG-WHFBIAKZSA-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 |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 187.15 | Molecular Weight (Monoisotopic): 187.0481 | AlogP: -1.50 | #Rotatable Bonds: 5 |
Polar Surface Area: 109.85 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 3 |
#RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 2.63 | CX Basic pKa: 8.97 | CX LogP: -3.55 | CX LogD: -6.74 |
Aromatic Rings: ┄ | Heavy Atoms: 13 | QED Weighted: 0.45 | Np Likeness Score: 0.22 |
References
1. Fu H, Zhang J, Tepper PG, Bunch L, Jensen AA, Poelarends GJ.. (2018) Chemoenzymatic Synthesis and Pharmacological Characterization of Functionalized Aspartate Analogues As Novel Excitatory Amino Acid Transporter Inhibitors., 61 (17): [PMID:30011368] [10.1021/acs.jmedchem.8b00700] |