ID: ALA4207946
Chembl Id: CHEMBL4207946
PubChem CID: 132022681
Max Phase: Preclinical
Molecular Formula: C17H17FN2O4
Molecular Weight: 332.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CN(Cc1ccc(F)cc1)Cc1cccc(C(=O)O)c1)NO
Standard InChI: InChI=1S/C17H17FN2O4/c18-15-6-4-12(5-7-15)9-20(11-16(21)19-24)10-13-2-1-3-14(8-13)17(22)23/h1-8,24H,9-11H2,(H,19,21)(H,22,23)
Standard InChI Key: WHBVPGFJEUKXSS-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: 332.33 | Molecular Weight (Monoisotopic): 332.1172 | AlogP: 2.03 | #Rotatable Bonds: 7 |
| Polar Surface Area: 89.87 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.65 | CX Basic pKa: 6.17 | CX LogP: 0.02 | CX LogD: -1.02 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.53 | Np Likeness Score: -1.29 |
| 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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