ID: ALA4207739
Chembl Id: CHEMBL4207739
PubChem CID: 132019612
Max Phase: Preclinical
Molecular Formula: C18H17N3O4
Molecular Weight: 339.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#Cc1ccc(CN(CC(=O)NO)Cc2cccc(C(=O)O)c2)cc1
Standard InChI: InChI=1S/C18H17N3O4/c19-9-13-4-6-14(7-5-13)10-21(12-17(22)20-25)11-15-2-1-3-16(8-15)18(23)24/h1-8,25H,10-12H2,(H,20,22)(H,23,24)
Standard InChI Key: PBVCVYJAQNNUBM-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: 339.35 | Molecular Weight (Monoisotopic): 339.1219 | AlogP: 1.76 | #Rotatable Bonds: 7 |
| Polar Surface Area: 113.66 | 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: 6.17 | CX LogP: -0.27 | CX LogD: -1.30 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.52 | Np Likeness Score: -1.31 |
| 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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