ID: ALA4204272
Chembl Id: CHEMBL4204272
PubChem CID: 132019632
Max Phase: Preclinical
Molecular Formula: C18H19FN2O5
Molecular Weight: 362.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CN(CC(=O)NO)Cc2cccc(C(=O)O)c2)cc1F
Standard InChI: InChI=1S/C18H19FN2O5/c1-26-16-6-5-13(8-15(16)19)10-21(11-17(22)20-25)9-12-3-2-4-14(7-12)18(23)24/h2-8,25H,9-11H2,1H3,(H,20,22)(H,23,24)
Standard InChI Key: VILVVLWPHRVWPK-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: 362.36 | Molecular Weight (Monoisotopic): 362.1278 | AlogP: 2.04 | #Rotatable Bonds: 8 |
| Polar Surface Area: 99.10 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.65 | CX Basic pKa: 5.97 | CX LogP: 0.01 | CX LogD: -1.19 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.49 | Np Likeness Score: -1.22 |
| 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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