ID: ALA90366
Chembl Id: CHEMBL90366
PubChem CID: 44325175
Max Phase: Preclinical
Molecular Formula: C12H18N2O8
Molecular Weight: 318.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)N[C@@H](CC(=O)O)CC(=O)N[C@@H](CCC(=O)O)C(=O)O
Standard InChI: InChI=1S/C12H18N2O8/c1-6(15)13-7(5-11(19)20)4-9(16)14-8(12(21)22)2-3-10(17)18/h7-8H,2-5H2,1H3,(H,13,15)(H,14,16)(H,17,18)(H,19,20)(H,21,22)/t7-,8+/m1/s1
Standard InChI Key: WXFXJMONBIRTCN-SFYZADRCSA-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: 318.28 | Molecular Weight (Monoisotopic): 318.1063 | AlogP: -1.21 | #Rotatable Bonds: 10 |
| Polar Surface Area: 170.10 | Molecular Species: ACID | HBA: 5 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.32 | CX Basic pKa: ┄ | CX LogP: -2.21 | CX LogD: -11.65 |
| Aromatic Rings: ┄ | Heavy Atoms: 22 | QED Weighted: 0.33 | Np Likeness Score: 0.53 |
| 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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