N-[5-(3-Methoxy-phenyl)-2H-pyrazol-3-yl]-4-piperidin-1-yl-butyramide

ID: ALA2180840

Chembl Id: CHEMBL2180840

PubChem CID: 59173801

Max Phase: Preclinical

Molecular Formula: C19H26N4O2

Molecular Weight: 342.44

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cccc(-c2cc(NC(=O)CCCN3CCCCC3)[nH]n2)c1

Standard InChI:  InChI=1S/C19H26N4O2/c1-25-16-8-5-7-15(13-16)17-14-18(22-21-17)20-19(24)9-6-12-23-10-3-2-4-11-23/h5,7-8,13-14H,2-4,6,9-12H2,1H3,(H2,20,21,22,24)

Standard InChI Key:  WSOKMQUUROXQOO-UHFFFAOYSA-N

Associated Targets(Human)

CHRNA1 Tclin Acetylcholine receptor; alpha1/beta1/delta/gamma (501 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CHRNA3 Tclin Neuronal acetylcholine receptor subunit alpha-3 (93 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KCNH2 Tclin HERG (29587 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Plasma (10718 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Chrna7 Neuronal acetylcholine receptor protein alpha-7 subunit (3047 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: 342.44Molecular Weight (Monoisotopic): 342.2056AlogP: 3.29#Rotatable Bonds: 7
Polar Surface Area: 70.25Molecular Species: BASEHBA: 4HBD: 2
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 10.79CX Basic pKa: 9.49CX LogP: 2.56CX LogD: 0.65
Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.81Np Likeness Score: -1.77

References

1. Zanaletti R, Bettinetti L, Castaldo C, Ceccarelli I, Cocconcelli G, Comery TA, Dunlop J, Genesio E, Ghiron C, Haydar SN, Jow F, Maccari L, Micco I, Nencini A, Pratelli C, Scali C, Turlizzi E, Valacchi M..  (2012)  N-[5-(5-fluoropyridin-3-yl)-1H-pyrazol-3-yl]-4-piperidin-1-ylbutyramide (SEN78702, WYE-308775): a medicinal chemistry effort toward an α7 nicotinic acetylcholine receptor agonist preclinical candidate.,  55  (22): [PMID:23083093] [10.1021/jm3013568]

Source