ID: ALA291902
Chembl Id: CHEMBL291902
Cas Number: 188956-37-8
PubChem CID: 10964793
Max Phase: Preclinical
Molecular Formula: C6H9NO4
Molecular Weight: 159.14
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)[C@H]1NCC[C@H]1C(=O)O
Standard InChI: InChI=1S/C6H9NO4/c8-5(9)3-1-2-7-4(3)6(10)11/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/t3-,4+/m1/s1
Standard InChI Key: GLQKHRAKKLRGNR-DMTCNVIQSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 159.14 | Molecular Weight (Monoisotopic): 159.0532 | AlogP: -0.87 | #Rotatable Bonds: 2 |
| Polar Surface Area: 86.63 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.82 | CX Basic pKa: 11.24 | CX LogP: -3.22 | CX LogD: -5.73 |
| Aromatic Rings: ┄ | Heavy Atoms: 11 | QED Weighted: 0.49 | Np Likeness Score: 0.94 |
| 1. Bridges RJ, Lovering FE, Humphrey JM, Stanley MS, Blakely TN, Cristofaro MF, Chamberlin A. (1993) Conformationally restricted inhibitors of the high affinity -glutamate transporter, 3 (1): [10.1016/S0960-894X(00)80103-1] |
| 2. Bridges RJ, Lovering FE, Humphrey JM, Stanley MS, Blakely TN, Cristofaro MF, Chamberlin A. (1993) Conformationally restricted inhibitors of the high affinity -glutamate transporter, 3 (1): [10.1016/S0960-894X(00)80103-1] |
| 3. Hashimoto K, Yamamoto O, Horikawa M, Ohfune Y, Shirahama H. (1994) Synthesis and neurobiological actions of pyrrolidine-2,3-dicarboxylic acids (PRDA). Conformationally restricted analogues of L-aspartate, 4 (15): [10.1016/S0960-894X(01)80383-8] |
| 4. Parr IB, Boehlein SK, Dribben AB, Schuster SM, Richards NG.. (1996) Mapping the aspartic acid binding site of Escherichia coli asparagine synthetase B using substrate analogs., 39 (12): [PMID:8691431] [10.1021/jm9601009] |
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