1-ethylquinolonium

ID: ALA2074896

Cas Number: 48122-97-0

PubChem CID: 69447

Max Phase: Preclinical

Molecular Formula: C11H12N+

Molecular Weight: 158.22

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 1-ethylquinolonium | 1-ethylquinolinium|1-ethylquinolonium|48122-97-0|SCHEMBL309459|CHEMBL2074896|DTXSID50275706|AKOS022143924

Canonical SMILES:  CC[n+]1cccc2ccccc21

Standard InChI:  InChI=1S/C11H12N/c1-2-12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,2H2,1H3/q+1

Standard InChI Key:  CBMDQVNFHVUOIB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 12 13  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
    2.1434   -2.8875    0.0000 C   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
 10 11  1  0
M  CHG  1  10   1
M  END

Alternative Forms

1. Parent:

   

   ALA2074896

   1-ethylquinolonium

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: 158.22

Molecular Weight (Monoisotopic): 158.0964

AlogP: 2.15

#Rotatable Bonds: 1

Polar Surface Area: 3.88

Molecular Species: NEUTRAL

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -1.81

CX LogD: -1.81

Aromatic Rings: 2

Heavy Atoms: 12

QED Weighted: 0.56

Np Likeness Score: -0.34

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]

2. Neelakantan H, Wang HY, Vance V, Hommel JD, McHardy SF, Watowich SJ..  (2017)  Structure-Activity Relationship for Small Molecule Inhibitors of Nicotinamide N-Methyltransferase.,  60  (12): [PMID:28548833] [10.1021/acs.jmedchem.7b00389]

Source

Source(2):

• Scientific Literature
• TP-search Transporter Database