Quinolin-4-yl-o-tolyl-amine hydrochloride (0.6isopropylalcohol)

ID: ALA545745

PubChem CID: 45261564

Max Phase: Preclinical

Molecular Formula: C16H15ClN2

Molecular Weight: 234.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccccc1Nc1ccnc2ccccc12.Cl

Standard InChI:  InChI=1S/C16H14N2.ClH/c1-12-6-2-4-8-14(12)18-16-10-11-17-15-9-5-3-7-13(15)16;/h2-11H,1H3,(H,17,18);1H

Standard InChI Key:  MNHWIPRTFRPWBO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    5.0929    2.2552    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870    3.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5835    5.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8880    3.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5428    5.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8807    6.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1852    3.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1815    5.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  2  5  1  0
  4  7  1  0
  6  7  2  0
  5  8  2  0
  3  9  1  0
  6 10  1  0
  9 10  2  0
  4 11  1  0
  5 12  1  0
  8 13  1  0
  8 14  1  0
  7 15  1  0
 11 16  2  0
 12 17  2  0
 14 18  2  0
 17 18  1  0
 15 19  2  0
 16 19  1  0
M  END

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: 234.30

Molecular Weight (Monoisotopic): 234.1157

AlogP: 4.29

#Rotatable Bonds: 2

Polar Surface Area: 24.92

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.31

CX LogP: 4.08

CX LogD: 3.84

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.72

Np Likeness Score: -1.15

References

1. Ife RJ, Brown TH, Keeling DJ, Leach CA, Meeson ML, Parsons ME, Reavill DR, Theobald CJ, Wiggall KJ..  (1992)  Reversible inhibitors of the gastric (H+/K+)-ATPase. 3. 3-substituted-4-(phenylamino)quinolines.,  35  (18): [PMID:1326634] [10.1021/jm00096a018]

Source

Source(1):

• Scientific Literature