N-(3-Ethylphenyl)-2-(4-(pyridin-2-yl)piperazin-1-yl)acetamide

ID: ALA4442548

Chembl Id: CHEMBL4442548

PubChem CID: 45361874

Max Phase: Preclinical

Molecular Formula: C19H24N4O

Molecular Weight: 324.43

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CCc1cccc(NC(=O)CN2CCN(c3ccccn3)CC2)c1

Standard InChI:  InChI=1S/C19H24N4O/c1-2-16-6-5-7-17(14-16)21-19(24)15-22-10-12-23(13-11-22)18-8-3-4-9-20-18/h3-9,14H,2,10-13,15H2,1H3,(H,21,24)

Standard InChI Key:  FJYJGNZBZKNLBF-UHFFFAOYSA-N

Associated Targets(Human)

DRD2 Tclin Dopamine D2 receptor (23596 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DRD3 Tclin Dopamine D3 receptor (14368 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DRD4 Tchem Dopamine D4 receptor (7907 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DRD3 Tclin Dopamine receptors; D3 & D4 (312 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 324.43Molecular Weight (Monoisotopic): 324.1950AlogP: 2.40#Rotatable Bonds: 5
Polar Surface Area: 48.47Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 13.50CX Basic pKa: 6.17CX LogP: 3.18CX LogD: 3.15
Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.92Np Likeness Score: -2.48

References

1. Keck TM, Free RB, Day MM, Brown SL, Maddaluna MS, Fountain G, Cooper C, Fallon B, Holmes M, Stang CT, Burkhardt R, Bonifazi A, Ellenberger MP, Newman AH, Sibley DR, Wu C, Boateng CA..  (2019)  Dopamine D4 Receptor-Selective Compounds Reveal Structure-Activity Relationships that Engender Agonist Efficacy.,  62  (7): [PMID:30883109] [10.1021/acs.jmedchem.9b00231]

Source