4-(quinolin-2-yl)aniline hydrochloride

ID: ALA1255755

PubChem CID: 16219029

Max Phase: Preclinical

Molecular Formula: C15H13ClN2

Molecular Weight: 220.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Nc1ccc(-c2ccc3ccccc3n2)cc1

Standard InChI:  InChI=1S/C15H12N2.ClH/c16-13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)17-15;/h1-10H,16H2;1H

Standard InChI Key:  UYYPMQOFLJHJAW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.9701  -12.2166    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6848  -10.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6860  -10.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9743  -11.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9761   -9.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2639  -10.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631  -10.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510  -11.2509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391  -10.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8438  -10.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5566   -9.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1008  -11.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0989  -12.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581  -12.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813  -12.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3752  -11.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662  -10.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1236  -12.5315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
  6  5  2  0
 10 11  2  0
 11  6  1  0
  5  2  1  0
  2  3  2  0
 12 13  2  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
  3  4  1  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
  9 12  1  0
  4  7  2  0
 15 18  1  0
  8  9  2  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: 220.28

Molecular Weight (Monoisotopic): 220.1000

AlogP: 3.48

#Rotatable Bonds: 1

Polar Surface Area: 38.91

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.21

CX LogP: 3.34

CX LogD: 3.33

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.64

Np Likeness Score: -0.86

References

1. Yuan J, Johnson RL, Huang R, Wichterman J, Jiang H, Hayton K, Fidock DA, Wellems TE, Inglese J, Austin CP, Su XZ..  (2009)  Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum.,  5  (10): [PMID:19734910] [10.1038/nchembio.215]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays