ID: ALA3741632
Chembl Id: CHEMBL3741632
PubChem CID: 118513803
Max Phase: Preclinical
Molecular Formula: C22H20N2O3
Molecular Weight: 360.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCCCCc1ccc2ccccc2c1)n1c(=O)oc2ccccc21
Standard InChI: InChI=1S/C22H20N2O3/c25-21(24-19-10-3-4-11-20(19)27-22(24)26)23-14-6-5-7-16-12-13-17-8-1-2-9-18(17)15-16/h1-4,8-13,15H,5-7,14H2,(H,23,25)
Standard InChI Key: XPDALBOPUCEZBM-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: 360.41 | Molecular Weight (Monoisotopic): 360.1474 | AlogP: 4.33 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.24 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.92 | CX LogD: 4.92 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.54 | Np Likeness Score: -0.61 |
| 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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