ID: ALA4202745
Chembl Id: CHEMBL4202745
PubChem CID: 132051497
Max Phase: Preclinical
Molecular Formula: C13H18N2O4
Molecular Weight: 266.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)[C@H](NCc1cccc(C(=O)O)c1)C(=O)NO
Standard InChI: InChI=1S/C13H18N2O4/c1-8(2)11(12(16)15-19)14-7-9-4-3-5-10(6-9)13(17)18/h3-6,8,11,14,19H,7H2,1-2H3,(H,15,16)(H,17,18)/t11-/m0/s1
Standard InChI Key: YMCVQKOSFSFLIO-NSHDSACASA-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: 266.30 | Molecular Weight (Monoisotopic): 266.1267 | AlogP: 1.00 | #Rotatable Bonds: 6 |
| Polar Surface Area: 98.66 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.78 | CX Basic pKa: 7.74 | CX LogP: -1.15 | CX LogD: -1.29 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.45 | Np Likeness Score: -0.53 |
| 1. Ramsbeck D, Hamann A, Richter G, Schlenzig D, Geissler S, Nykiel V, Cynis H, Schilling S, Buchholz M.. (2018) Structure-Guided Design, Synthesis, and Characterization of Next-Generation Meprin β Inhibitors., 61 (10): [PMID:29694039] [10.1021/acs.jmedchem.8b00330] |
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