ID: ALA91685
Chembl Id: CHEMBL91685
PubChem CID: 14728496
Max Phase: Preclinical
Molecular Formula: C9H11NO7
Molecular Weight: 245.19
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)/C=C/C(=O)N[C@@H](CCC(=O)O)C(=O)O
Standard InChI: InChI=1S/C9H11NO7/c11-6(2-4-8(14)15)10-5(9(16)17)1-3-7(12)13/h2,4-5H,1,3H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/b4-2+/t5-/m0/s1
Standard InChI Key: GEFVNCTULMSKRF-FYTLMZHYSA-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: 245.19 | Molecular Weight (Monoisotopic): 245.0536 | AlogP: -0.94 | #Rotatable Bonds: 7 |
| Polar Surface Area: 141.00 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.83 | CX Basic pKa: ┄ | CX LogP: -0.93 | CX LogD: -10.90 |
| Aromatic Rings: ┄ | Heavy Atoms: 17 | QED Weighted: 0.42 | Np Likeness Score: 0.55 |
| 1. Subasinghe N, Schulte M, Chan MY, Roon RJ, Koerner JF, Johnson RL.. (1990) Synthesis of acyclic and dehydroaspartic acid analogues of Ac-Asp-Glu-OH and their inhibition of rat brain N-acetylated alpha-linked acidic dipeptidase (NAALA dipeptidase)., 33 (10): [PMID:2213826] [10.1021/jm00172a009] |
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