ID: ALA2180835

Max Phase: Preclinical

Molecular Formula: C19H26N4O2

Molecular Weight: 342.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2cc(NC(=O)CCCN3CCCCC3)[nH]n2)cc1

Standard InChI:  InChI=1S/C19H26N4O2/c1-25-16-9-7-15(8-10-16)17-14-18(22-21-17)20-19(24)6-5-13-23-11-3-2-4-12-23/h7-10,14H,2-6,11-13H2,1H3,(H2,20,21,22,24)

Standard InChI Key:  OUTWSZAPEGAWEL-UHFFFAOYSA-N

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

Properties

Molecular Weight: 342.44

Molecular Weight (Monoisotopic): 342.2056

AlogP: 3.29

#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: 11.19

CX Basic pKa: 9.51

CX LogP: 2.60

CX LogD: 0.65

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.81

Np Likeness Score: -1.68

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