| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1795483
Max Phase: Preclinical
Molecular Formula: C14H19ClN2O4
Molecular Weight: 278.31
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 4-Acetamidophenyl 2-Morpholinoacetate HCl
Synonyms from Alternative Forms(1):
Canonical SMILES: CC(=O)Nc1ccc(OC(=O)CN2CCOCC2)cc1.Cl
Standard InChI: InChI=1S/C14H18N2O4.ClH/c1-11(17)15-12-2-4-13(5-3-12)20-14(18)10-16-6-8-19-9-7-16;/h2-5H,6-10H2,1H3,(H,15,17);1H
Standard InChI Key: FAYTUYGQHXCBKX-UHFFFAOYSA-N
Associated Targets(non-human)
Skin 158 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 278.31 | Molecular Weight (Monoisotopic): 278.1267 | AlogP: 0.88 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.87 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.21 | CX LogP: 0.49 | CX LogD: 0.49 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.65 | Np Likeness Score: -1.71 |
References
| 1. Devarajan-Ketha H, Sloan KB.. (2011) N,N'-Dialkylaminoalkylcarbonyl (DAAC) prodrugs and aminoalkylcarbonyl (AAC) prodrugs of 4-hydroxyacetanilide and naltrexone with improved skin permeation properties., 21 (13): [PMID:21616664] [10.1016/j.bmcl.2011.04.118] |
Source
Source(1):