ID: ALA19096
Chembl Id: CHEMBL19096
PubChem CID: 44272611
Max Phase: Preclinical
Molecular Formula: C9H15NO5
Molecular Weight: 217.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOCC1[C@H](C(=O)O)CN[C@H]1C(=O)O
Standard InChI: InChI=1S/C9H15NO5/c1-2-15-4-6-5(8(11)12)3-10-7(6)9(13)14/h5-7,10H,2-4H2,1H3,(H,11,12)(H,13,14)/t5-,6?,7-/m1/s1
Standard InChI Key: IHSHFWQEUUEJQP-YFBHCESUSA-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: 217.22 | Molecular Weight (Monoisotopic): 217.0950 | AlogP: -0.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 95.86 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.56 | CX Basic pKa: 11.23 | CX LogP: -3.32 | CX LogD: -6.54 |
| Aromatic Rings: ┄ | Heavy Atoms: 15 | QED Weighted: 0.57 | Np Likeness Score: 0.86 |
| 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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