ID: ALA3928806

Max Phase: Preclinical

Molecular Formula: C18H21NO2

Molecular Weight: 283.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCC[C@H]1COc1cc(O)cc(-c2ccccc2)c1

Standard InChI:  InChI=1S/C18H21NO2/c1-19-9-5-8-16(19)13-21-18-11-15(10-17(20)12-18)14-6-3-2-4-7-14/h2-4,6-7,10-12,16,20H,5,8-9,13H2,1H3/t16-/m0/s1

Standard InChI Key:  RIJDXMHWSXMKFE-INIZCTEOSA-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: 283.37

Molecular Weight (Monoisotopic): 283.1572

AlogP: 3.53

#Rotatable Bonds: 4

Polar Surface Area: 32.70

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.48

CX Basic pKa: 8.82

CX LogP: 3.18

CX LogD: 2.04

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.93

Np Likeness Score: 0.16

References

1. Bolchi C, Bavo F, Fumagalli L, Gotti C, Fasoli F, Moretti M, Pallavicini M..  (2016)  Novel 5-substituted 3-hydroxyphenyl and 3-nitrophenyl ethers of S-prolinol as α4β2-nicotinic acetylcholine receptor ligands.,  26  (23): [PMID:27818109] [10.1016/j.bmcl.2016.10.078]

Source

Source(1):

• Scientific Literature