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2-Oxo-N-[(4-propylphenyl)methyl]-1,3-benzoxazole-3-carboxamide
ID: ALA3741565
Chembl Id: CHEMBL3741565
PubChem CID: 118513800
Max Phase: Preclinical
Molecular Formula: C18H18N2O3
Molecular Weight: 310.35
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCCc1ccc(CNC(=O)n2c(=O)oc3ccccc32)cc1
Standard InChI: InChI=1S/C18H18N2O3/c1-2-5-13-8-10-14(11-9-13)12-19-17(21)20-15-6-3-4-7-16(15)23-18(20)22/h3-4,6-11H,2,5,12H2,1H3,(H,19,21)
Standard InChI Key: NAGHHJIDNKQGJS-UHFFFAOYSA-N
Associated Targets(Human)
Molecule Features
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 |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 310.35 | Molecular Weight (Monoisotopic): 310.1317 | AlogP: 3.30 | #Rotatable Bonds: 4 |
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: 4.16 | CX LogD: 4.16 |
Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.80 | Np Likeness Score: -0.93 |
References
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] |