1-(2-hydroxyethyl)quinolinium

ID: ALA2074897

PubChem CID: 4158585

Max Phase: Preclinical

Molecular Formula: C11H12NO+

Molecular Weight: 174.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OCC[n+]1cccc2ccccc21

Standard InChI:  InChI=1S/C11H12NO/c13-9-8-12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13H,8-9H2/q+1

Standard InChI Key:  RBLABOQYMJOPQE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  3 10  1  0
 11 12  1  0
 12 13  1  0
 10 11  1  0
M  CHG  1  10   1
M  END

Alternative Forms

1. Parent:

   

   ALA2074897

   2-Quinolin-1-ium-1-ylethanol

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

Calculated Properties

Molecular Weight: 174.22

Molecular Weight (Monoisotopic): 174.0913

AlogP: 1.12

#Rotatable Bonds: 2

Polar Surface Area: 24.11

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -2.86

CX LogD: -2.86

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.68

Np Likeness Score: 0.17

References

1. Bednarczyk D, Ekins S, Wikel JH, Wright SH..  (2003)  Influence of molecular structure on substrate binding to the human organic cation transporter, hOCT1.,  63  (1): [PMID:12606755] [10.1124/mol.63.3.489]

Source

Source(1):

• TP-search Transporter Database