ID: ALA4207449
Chembl Id: CHEMBL4207449
PubChem CID: 132019623
Max Phase: Preclinical
Molecular Formula: C11H14N2O4
Molecular Weight: 238.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H](NCc1cccc(C(=O)O)c1)C(=O)NO
Standard InChI: InChI=1S/C11H14N2O4/c1-7(10(14)13-17)12-6-8-3-2-4-9(5-8)11(15)16/h2-5,7,12,17H,6H2,1H3,(H,13,14)(H,15,16)/t7-/m1/s1
Standard InChI Key: NYCYTEPMVYIQIM-SSDOTTSWSA-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: 238.24 | Molecular Weight (Monoisotopic): 238.0954 | AlogP: 0.37 | #Rotatable Bonds: 5 |
| 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: 3.77 | CX Basic pKa: 7.47 | CX LogP: -2.02 | CX LogD: -2.26 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.44 | Np Likeness Score: -0.72 |
| 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] |
Source(1):
