ID: ALA75446

Max Phase: Preclinical

Molecular Formula: C11H15NO

Molecular Weight: 177.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CC[C@H]1COc1ccccc1

Standard InChI:  InChI=1S/C11H15NO/c1-12-8-7-10(12)9-13-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3/t10-/m0/s1

Standard InChI Key:  GGJKIYBEALDEDA-JTQLQIEISA-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: 177.25

Molecular Weight (Monoisotopic): 177.1154

AlogP: 1.77

#Rotatable Bonds: 3

Polar Surface Area: 12.47

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.10

CX LogP: 1.78

CX LogD: 1.00

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.70

Np Likeness Score: -0.15

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, Valoti E, Gotti C, Fasoli F, Ruggeri P, Fumagalli L, Binda M, Mucchietto V, Sciaccaluga M, Budriesi R, Fucile S, Pallavicini M..  (2015)  Chemistry and Pharmacology of a Series of Unichiral Analogues of 2-(2-Pyrrolidinyl)-1,4-benzodioxane, Prolinol Phenyl Ether, and Prolinol 3-Pyridyl Ether Designed as α4β2-Nicotinic Acetylcholine Receptor Agonists.,  58  (16): [PMID:26225816] [10.1021/acs.jmedchem.5b00904]

Source

Source(1):

• Scientific Literature