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

ID: ALA2180836

Chembl Id: CHEMBL2180836

PubChem CID: 59173799

Max Phase: Preclinical

Molecular Formula: C20H28N4O2

Molecular Weight: 356.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc(NC(=O)CCCN3CCCCCC3)[nH]n2)cc1

Standard InChI:  InChI=1S/C20H28N4O2/c1-26-17-10-8-16(9-11-17)18-15-19(23-22-18)21-20(25)7-6-14-24-12-4-2-3-5-13-24/h8-11,15H,2-7,12-14H2,1H3,(H2,21,22,23,25)

Standard InChI Key:  KOTAZQOZDGBEDN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2180836

   4-(azepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]butanamide

Molecule Features

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

Calculated Properties

Molecular Weight: 356.47

Molecular Weight (Monoisotopic): 356.2212

AlogP: 3.68

#Rotatable Bonds: 7

Polar Surface Area: 70.25

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.21

CX Basic pKa: 9.95

CX LogP: 2.94

CX LogD: 0.66

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.79

Np Likeness Score: -1.62

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

Source(1):

• Scientific Literature