ID: ALA3739472
Chembl Id: CHEMBL3739472
PubChem CID: 118513796
Max Phase: Preclinical
Molecular Formula: C16H16N2O3S
Molecular Weight: 316.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCCCCc1cccs1)n1c(=O)oc2ccccc21
Standard InChI: InChI=1S/C16H16N2O3S/c19-15(17-10-4-3-6-12-7-5-11-22-12)18-13-8-1-2-9-14(13)21-16(18)20/h1-2,5,7-9,11H,3-4,6,10H2,(H,17,19)
Standard InChI Key: FSAVIEHNTCCCBC-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: 316.38 | Molecular Weight (Monoisotopic): 316.0882 | AlogP: 3.24 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.24 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.85 | CX LogD: 3.85 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.73 | Np Likeness Score: -1.61 |
| 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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