[3-(1-Methyl-1H-tetrazol-5-yl)-quinolin-4-yl]-o-tolyl-amine hydrochloride (0.2Ethanol)

ID: ALA543879

PubChem CID: 45261592

Max Phase: Preclinical

Molecular Formula: C18H17ClN6

Molecular Weight: 316.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccccc1Nc1c(-c2nnnn2C)cnc2ccccc12.Cl

Standard InChI:  InChI=1S/C18H16N6.ClH/c1-12-7-3-5-9-15(12)20-17-13-8-4-6-10-16(13)19-11-14(17)18-21-22-23-24(18)2;/h3-11H,1-2H3,(H,19,20);1H

Standard InChI Key:  KBSVFMJHHPEQAR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 27  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
   -3.9086    1.5029    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
   -5.5014    3.3065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2640    0.8910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0363    2.9847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2601    2.0125    0.0000 N   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
    0.0000    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114    3.7445    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
    0.0193    5.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5145   -0.2825    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
    1.3066    2.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168    5.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    5.9877    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
    2.6095    3.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6174    5.2309    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  1  0
  2  6  1  0
  2  7  2  0
  5  7  1  0
  5  8  2  0
  6  8  1  0
  4  9  1  0
  4 10  2  0
  3 11  2  0
 11 12  1  0
  9 13  1  0
 10 14  1  0
 12 14  2  0
 13 15  2  0
  6 16  1  0
 10 17  1  0
 13 18  1  0
 15 19  1  0
 15 20  1  0
 14 21  1  0
 17 22  2  0
 18 23  2  0
 20 24  2  0
 23 24  1  0
 21 25  2  0
 22 25  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: 316.37

Molecular Weight (Monoisotopic): 316.1436

AlogP: 3.48

#Rotatable Bonds: 3

Polar Surface Area: 68.52

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.25

CX LogP: 3.49

CX LogD: 3.46

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.63

Np Likeness Score: -1.74

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