ID: ALA10731

Max Phase: Preclinical

Molecular Formula: C12H18NO2+

Molecular Weight: 208.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[N+]1(C)CCOC(O)(c2ccccc2)C1

Standard InChI:  InChI=1S/C12H18NO2/c1-13(2)8-9-15-12(14,10-13)11-6-4-3-5-7-11/h3-7,14H,8-10H2,1-2H3/q+1

Standard InChI Key:  BIGNZUAOMJYPRO-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: 208.28

Molecular Weight (Monoisotopic): 208.1332

AlogP: 0.94

#Rotatable Bonds: 1

Polar Surface Area: 29.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.67

CX Basic pKa:

CX LogP: -2.60

CX LogD: -2.55

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.70

Np Likeness Score: 0.88

References

1. Smart LA..  (1983)  Synthesis and biological activity of a 2-bromoethylamine (mustard) derivative of hemicholinium-3 and hemicholinium-15.,  26  (1): [PMID:6827521] [10.1021/jm00355a021]

2. Geldenhuys WJ, Lockman PR, McAfee JH, Fitzpatrick KT, Van der Schyf CJ, Allen DD..  (2004)  Molecular modeling studies on the active binding site of the blood-brain barrier choline transporter.,  14  (12): [PMID:15149650] [10.1016/j.bmcl.2004.04.020]

Source

Source(1):

• Scientific Literature