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ID: ALA4167496
Max Phase: Preclinical
Molecular Formula: C17H27NO3
Molecular Weight: 293.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCOc1cccc(C(=O)NO)c1
Standard InChI: InChI=1S/C17H27NO3/c1-2-3-4-5-6-7-8-9-13-21-16-12-10-11-15(14-16)17(19)18-20/h10-12,14,20H,2-9,13H2,1H3,(H,18,19)
Standard InChI Key: LCUTVJMKZFFLNR-UHFFFAOYSA-N
Associated Targets(Human)
Sphingomyelin phosphodiesterase 13561 Activities
Neutral sphingomyelinase 40 Activities
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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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Properties
| Molecular Weight: 293.41 | Molecular Weight (Monoisotopic): 293.1991 | AlogP: 4.33 | #Rotatable Bonds: 11 |
| Polar Surface Area: 58.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.99 | CX Basic pKa: | CX LogP: 4.65 | CX LogD: 4.64 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.36 | Np Likeness Score: -0.63 |
References
| 1. Yang K, Nong K, Gu Q, Dong J, Wang J.. (2018) Discovery of N-hydroxy-3-alkoxybenzamides as direct acid sphingomyelinase inhibitors using a ligand-based pharmacophore model., 151 [PMID:29649738] [10.1016/j.ejmech.2018.03.065] |
Source
Source(1):