ID: ALA4218599
Chembl Id: CHEMBL4218599
PubChem CID: 132053347
Max Phase: Preclinical
Molecular Formula: C18H18F2N2O5
Molecular Weight: 380.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(F)c(CN(CC(=O)NO)Cc2cccc(C(=O)O)c2)c(F)c1
Standard InChI: InChI=1S/C18H18F2N2O5/c1-27-13-6-15(19)14(16(20)7-13)9-22(10-17(23)21-26)8-11-3-2-4-12(5-11)18(24)25/h2-7,26H,8-10H2,1H3,(H,21,23)(H,24,25)
Standard InChI Key: ODURVXOJSFBOBB-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: 380.35 | Molecular Weight (Monoisotopic): 380.1184 | AlogP: 2.18 | #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: 3.75 | CX Basic pKa: 4.41 | CX LogP: 1.42 | CX LogD: -1.07 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.48 | Np Likeness Score: -1.06 |
| 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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