ID: ALA4210875
Chembl Id: CHEMBL4210875
PubChem CID: 132022677
Max Phase: Preclinical
Molecular Formula: C10H12N2O4
Molecular Weight: 224.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CNCc1cccc(C(=O)O)c1)NO
Standard InChI: InChI=1S/C10H12N2O4/c13-9(12-16)6-11-5-7-2-1-3-8(4-7)10(14)15/h1-4,11,16H,5-6H2,(H,12,13)(H,14,15)
Standard InChI Key: UWHQBSRSFIOWQW-UHFFFAOYSA-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: 224.22 | Molecular Weight (Monoisotopic): 224.0797 | AlogP: -0.02 | #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: 7.39 | CX LogP: -2.58 | CX LogD: -2.85 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.42 | Np Likeness Score: -0.78 |
| 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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