ID: ALA2022739

Max Phase: Preclinical

Molecular Formula: C23H25F2N5O3

Molecular Weight: 457.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc(-c2nnc(NCCCCN3CCOCC3)o2)c(F)c1)c1ccccc1F

Standard InChI:  InChI=1S/C23H25F2N5O3/c24-19-6-2-1-5-17(19)21(31)27-16-7-8-18(20(25)15-16)22-28-29-23(33-22)26-9-3-4-10-30-11-13-32-14-12-30/h1-2,5-8,15H,3-4,9-14H2,(H,26,29)(H,27,31)

Standard InChI Key:  JZLFWWQOPQHUPT-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: 457.48

Molecular Weight (Monoisotopic): 457.1925

AlogP: 3.79

#Rotatable Bonds: 9

Polar Surface Area: 92.52

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.82

CX Basic pKa: 7.52

CX LogP: 2.89

CX LogD: 2.53

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.47

Np Likeness Score: -2.18

References

1. Skidmore J, Atcha Z, Boucherat E, Castelletti L, Chen DW, Coppo FT, Cutler L, Dunsdon RM, Heath BM, Hutchings R, Hurst DN, Javed S, Martin S, Maskell ES, Norton D, Pemberton DJ, Redshaw S, Rutter R, Sehmi SS, Scoccitti T, Temple HE, Theobald P, Ward RW, Wilson DM..  (2012)  The discovery of 2-fluoro-N-(3-fluoro-4-(5-((4-morpholinobutyl)amino)-1,3,4-oxadiazol-2-yl)phenyl)benzamide, a full agonist of the alpha-7 nicotinic acetylcholine receptor showing efficacy in the novel object recognition model of cognition enhancement.,  22  (10): [PMID:22503453] [10.1016/j.bmcl.2012.03.062]

Source

Source(1):

• Scientific Literature