ID: ALA93737
Chembl Id: CHEMBL93737
Max Phase: Preclinical
Molecular Formula: C11H14N2O9
Molecular Weight: 318.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)N/C(=C/C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
Standard InChI: InChI=1S/C11H14N2O9/c1-22-11(21)13-6(4-8(16)17)9(18)12-5(10(19)20)2-3-7(14)15/h4-5H,2-3H2,1H3,(H,12,18)(H,13,21)(H,14,15)(H,16,17)(H,19,20)/b6-4+/t5-/m0/s1
Standard InChI Key: CLTKVLDWKNZFBX-WHEKYOLUSA-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: 318.24 | Molecular Weight (Monoisotopic): 318.0699 | AlogP: -1.25 | #Rotatable Bonds: 8 |
| Polar Surface Area: 179.33 | Molecular Species: ACID | HBA: 6 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.08 | CX Basic pKa: ┄ | CX LogP: -1.65 | CX LogD: -11.83 |
| Aromatic Rings: ┄ | Heavy Atoms: 22 | QED Weighted: 0.34 | Np Likeness Score: 0.23 |
| 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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