ID: ALA305820

Max Phase: Preclinical

Molecular Formula: C13H19NO2

Molecular Weight: 221.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(OC[C@@H]2CCCN2C)c1

Standard InChI:  InChI=1S/C13H19NO2/c1-14-8-4-5-11(14)10-16-13-7-3-6-12(9-13)15-2/h3,6-7,9,11H,4-5,8,10H2,1-2H3/t11-/m0/s1

Standard InChI Key:  UXWRSTLOGBZMGL-NSHDSACASA-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: 221.30

Molecular Weight (Monoisotopic): 221.1416

AlogP: 2.17

#Rotatable Bonds: 4

Polar Surface Area: 21.70

Molecular Species: BASE

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.91

CX LogP: 2.14

CX LogD: 0.62

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.78

Np Likeness Score: -0.38

References

1. Elliott RL, Kopecka H, Gunn DE, Lin N, Garvey DS, Ryther KB, Holladay MW, Anderson DJ, Campbell JE, Sullivan JP, Buckley MJ, Gunther KL, O'Neill AB, Decker MW, Arneric SP.  (1996)  2-(Aryloxymethyl) azacyclic analogues as novel nicotinic acetylcholine receptor (nAChR) ligands,  6  (19): [10.1016/0960-894X(96)00416-7]

2. 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