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N-(5-tert-Butyl-2H-pyrazol-3-yl)-4-piperidin-1-yl-butyramide

ID: ALA2180839

Chembl Id: CHEMBL2180839

PubChem CID: 71459241

Max Phase: Preclinical

Molecular Formula: C16H28N4O

Molecular Weight: 292.43

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)(C)c1cc(NC(=O)CCCN2CCCCC2)[nH]n1

Standard InChI: InChI=1S/C16H28N4O/c1-16(2,3)13-12-14(19-18-13)17-15(21)8-7-11-20-9-5-4-6-10-20/h12H,4-11H2,1-3H3,(H2,17,18,19,21)

Standard InChI Key: OGPREQIZGSIMHW-UHFFFAOYSA-N

Parent:

ALA2180839
N-(5-tert-butyl-1H-pyrazol-3-yl)-4-piperidin-1-ylbutanamide

KCNH2 Tclin HERG (29587 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CHRNA1 Tclin Acetylcholine receptor; alpha1/beta1/delta/gamma (501 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CHRNA3 Tclin Neuronal acetylcholine receptor subunit alpha-3 (93 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HTR3A Tclin Serotonin 3a (5-HT3a) receptor (3366 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Chrna7 Neuronal acetylcholine receptor protein alpha-7 subunit (3047 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 292.43	Molecular Weight (Monoisotopic): 292.2263	AlogP: 2.91	#Rotatable Bonds: 5
Polar Surface Area: 61.02	Molecular Species: BASE	HBA: 3	HBD: 2
#RO5 Violations: 0	HBA (Lipinski): 5	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 11.72	CX Basic pKa: 9.52	CX LogP: 2.80	CX LogD: 0.70
Aromatic Rings: 1	Heavy Atoms: 21	QED Weighted: 0.88	Np Likeness Score: -1.81

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]

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