N-[4-(3-Methoxy-phenyl)-butyl]-butyramide

ID: ALA53828

Chembl Id: CHEMBL53828

PubChem CID: 10824527

Max Phase: Preclinical

Molecular Formula: C15H23NO2

Molecular Weight: 249.35

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCC(=O)NCCCCc1cccc(OC)c1

Standard InChI:  InChI=1S/C15H23NO2/c1-3-7-15(17)16-11-5-4-8-13-9-6-10-14(12-13)18-2/h6,9-10,12H,3-5,7-8,11H2,1-2H3,(H,16,17)

Standard InChI Key:  FLAABHVIXPXCFC-UHFFFAOYSA-N

Alternative Forms

Associated Targets(non-human)

Melatonin receptor (571 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 249.35Molecular Weight (Monoisotopic): 249.1729AlogP: 2.93#Rotatable Bonds: 8
Polar Surface Area: 38.33Molecular Species: NEUTRALHBA: 2HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 3.08CX LogD: 3.08
Aromatic Rings: 1Heavy Atoms: 18QED Weighted: 0.72Np Likeness Score: -0.66

References

1. Garratt PJ, Travard S, Vonhoff S, Tsotinis A, Sugden D..  (1996)  Mapping the melatonin receptor. 4. Comparison of the binding affinities of a series of substituted phenylalkyl amides.,  39  (9): [PMID:8627603] [10.1021/jm9508189]

Source