ID: ALA3741168
Chembl Id: CHEMBL3741168
PubChem CID: 118513849
Max Phase: Preclinical
Molecular Formula: C19H20N2O4
Molecular Weight: 340.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CCCCNC(=O)n2c(=O)oc3ccccc32)cc1
Standard InChI: InChI=1S/C19H20N2O4/c1-24-15-11-9-14(10-12-15)6-4-5-13-20-18(22)21-16-7-2-3-8-17(16)25-19(21)23/h2-3,7-12H,4-6,13H2,1H3,(H,20,22)
Standard InChI Key: NXIHIAGXLXNKMS-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: 340.38 | Molecular Weight (Monoisotopic): 340.1423 | AlogP: 3.18 | #Rotatable Bonds: 6 |
| Polar Surface Area: 73.47 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.78 | CX LogD: 3.78 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: -0.70 |
| 1. Bach A, Pizzirani D, Realini N, Vozella V, Russo D, Penna I, Melzig L, Scarpelli R, Piomelli D.. (2015) Benzoxazolone Carboxamides as Potent Acid Ceramidase Inhibitors: Synthesis and Structure-Activity Relationship (SAR) Studies., 58 (23): [PMID:26560855] [10.1021/acs.jmedchem.5b01188] |
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