(8-Methoxy-quinolin-4-yl)-o-tolyl-amine

ID: ALA117953

Cas Number: 131666-46-1

PubChem CID: 125497

Max Phase: Preclinical

Molecular Formula: C17H16N2O

Molecular Weight: 264.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc2c(Nc3ccccc3C)ccnc12

Standard InChI:  InChI=1S/C17H16N2O/c1-12-6-3-4-8-14(12)19-15-10-11-18-17-13(15)7-5-9-16(17)20-2/h3-11H,1-2H3,(H,18,19)

Standard InChI Key:  SWIYBRDDDUUPGB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.6417   -4.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3542   -3.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -3.1542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6417   -5.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500   -2.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3542   -5.6292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -5.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6542   -1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667   -4.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667   -5.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -3.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9375   -6.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250   -4.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9375   -3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250   -5.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3667   -1.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9417   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2167   -6.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250   -2.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250   -1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  1  1  0
  5  3  1  0
  6  4  2  0
  7  4  1  0
  8  5  2  0
  9  2  1  0
 10  6  1  0
 11  1  1  0
 12  7  1  0
 13 11  2  0
 14  5  1  0
 15 13  1  0
 16  8  1  0
 17  8  1  0
 18 12  1  0
 19 14  2  0
 20 19  1  0
  7 15  2  0
 10  9  2  0
 20 17  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA117953

   4-Quinolinamine, 8-methoxy-N-(2-methylphenyl)-

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: 264.33

Molecular Weight (Monoisotopic): 264.1263

AlogP: 4.30

#Rotatable Bonds: 3

Polar Surface Area: 34.15

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.60

CX LogP: 3.93

CX LogD: 3.92

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.77

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