ID: ALA3741977
Chembl Id: CHEMBL3741977
PubChem CID: 118513808
Max Phase: Preclinical
Molecular Formula: C20H22N2O3
Molecular Weight: 338.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCCCCCCc1ccccc1)n1c(=O)oc2ccccc21
Standard InChI: InChI=1S/C20H22N2O3/c23-19(22-17-13-7-8-14-18(17)25-20(22)24)21-15-9-2-1-4-10-16-11-5-3-6-12-16/h3,5-8,11-14H,1-2,4,9-10,15H2,(H,21,23)
Standard InChI Key: XEHJYFJFVHWVMW-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: 338.41 | Molecular Weight (Monoisotopic): 338.1630 | AlogP: 3.96 | #Rotatable Bonds: 7 |
| 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: 4.82 | CX LogD: 4.82 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.66 | Np Likeness Score: -0.62 |
| 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] |
Source(1):
