ID: ALA19206
Chembl Id: CHEMBL19206
Cas Number: 130830-77-2
PubChem CID: 1515193
Max Phase: Preclinical
Molecular Formula: C6H9NO4
Molecular Weight: 159.14
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)[C@@H]1CN[C@@H](C(=O)O)C1
Standard InChI: InChI=1S/C6H9NO4/c8-5(9)3-1-4(6(10)11)7-2-3/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/t3-,4+/m0/s1
Standard InChI Key: NRSBQSJHFYZIPH-IUYQGCFVSA-N
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| Natural Product: Yes | 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: 1.38 | CX Basic pKa: 11.24 | CX LogP: -3.28 | CX LogD: -6.56 |
| Aromatic Rings: ┄ | Heavy Atoms: 11 | QED Weighted: 0.49 | Np Likeness Score: 0.66 |
| 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. Bridges RJ, Stanley MS, Anderson MW, Cotman CW, Chamberlin AR.. (1991) Conformationally defined neurotransmitter analogues. Selective inhibition of glutamate uptake by one pyrrolidine-2,4-dicarboxylate diastereomer., 34 (2): [PMID:1671706] [10.1021/jm00106a037] |
| 4. PubChem BioAssay data set, |
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