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2-(6-Methoxynaphthalen-2-yl)-1-thiomorpholinopropan-1-one ID: ALA3753908
Chembl Id: CHEMBL3753908
PubChem CID: 127034989
Max Phase: Preclinical
Molecular Formula: C18H21NO2S
Molecular Weight: 315.44
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc2cc(C(C)C(=O)N3CCSCC3)ccc2c1
Standard InChI: InChI=1S/C18H21NO2S/c1-13(18(20)19-7-9-22-10-8-19)14-3-4-16-12-17(21-2)6-5-15(16)11-14/h3-6,11-13H,7-10H2,1-2H3
Standard InChI Key: NRSSJYANCHFWBR-UHFFFAOYSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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
Calculated Properties Molecular Weight: 315.44Molecular Weight (Monoisotopic): 315.1293AlogP: 3.53#Rotatable Bonds: 3Polar Surface Area: 29.54Molecular Species: NEUTRALHBA: 3HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 2.99CX LogD: 2.99Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.87Np Likeness Score: -1.01
References 1. Theodosis-Nobelos P, Kourti M, Gavalas A, Rekka EA.. (2016) Amides of non-steroidal anti-inflammatory drugs with thiomorpholine can yield hypolipidemic agents with improved anti-inflammatory activity., 26 (3): [PMID:26750253 ] [10.1016/j.bmcl.2015.12.063 ]