ID: ALA4216704
Chembl Id: CHEMBL4216704
PubChem CID: 132019608
Max Phase: Preclinical
Molecular Formula: C19H22N2O5
Molecular Weight: 358.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CN(CCC(=O)NO)Cc2cccc(C(=O)O)c2)cc1
Standard InChI: InChI=1S/C19H22N2O5/c1-26-17-7-5-14(6-8-17)12-21(10-9-18(22)20-25)13-15-3-2-4-16(11-15)19(23)24/h2-8,11,25H,9-10,12-13H2,1H3,(H,20,22)(H,23,24)
Standard InChI Key: HIHIIHQJMMXXOW-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: 358.39 | Molecular Weight (Monoisotopic): 358.1529 | AlogP: 2.29 | #Rotatable Bonds: 9 |
| 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: 3.64 | CX Basic pKa: 8.14 | CX LogP: -0.68 | CX LogD: -0.74 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.47 | Np Likeness Score: -0.92 |
| 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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