ID: ALA19294
Chembl Id: CHEMBL19294
Cas Number: 168034-55-7
PubChem CID: 11819494
Max Phase: Preclinical
Molecular Formula: C7H11NO4
Molecular Weight: 173.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)C[C@@H]1CN[C@H](C(=O)O)C1
Standard InChI: InChI=1S/C7H11NO4/c9-6(10)2-4-1-5(7(11)12)8-3-4/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/t4-,5+/m1/s1
Standard InChI Key: QNMBUGAPKCBEDP-UHNVWZDZSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 173.17 | Molecular Weight (Monoisotopic): 173.0688 | AlogP: -0.48 | #Rotatable Bonds: 3 |
| 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: 1.49 | CX Basic pKa: 11.52 | CX LogP: -3.11 | CX LogD: -6.06 |
| Aromatic Rings: ┄ | Heavy Atoms: 12 | QED Weighted: 0.54 | Np Likeness Score: 1.09 |
| 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] |
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