7-chloro-8-methyl-2-(pyridin-3-yl)quinoline-4-carboxylic acid

ID: ALA4557494

Cas Number: 588696-83-7

PubChem CID: 4339700

Product Number: C336357, Order Now?

Max Phase: Preclinical

Molecular Formula: C16H11ClN2O2

Molecular Weight: 298.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(Cl)ccc2c(C(=O)O)cc(-c3cccnc3)nc12

Standard InChI:  InChI=1S/C16H11ClN2O2/c1-9-13(17)5-4-11-12(16(20)21)7-14(19-15(9)11)10-3-2-6-18-8-10/h2-8H,1H3,(H,20,21)

Standard InChI Key:  GJRLWOOMYJFTMN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   13.6432  -13.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6421  -13.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3501  -14.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3483  -12.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0569  -13.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0577  -13.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7662  -14.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4745  -13.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4698  -13.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7606  -12.6818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1720  -12.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8825  -13.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5872  -12.6678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5827  -11.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8675  -11.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1657  -11.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7679  -15.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0611  -15.5454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4765  -15.5425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3459  -11.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9354  -12.6872    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  9 11  1  0
  7 17  1  0
 17 18  2  0
 17 19  1  0
  4 20  1  0
  1 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4557494

   7-chloro-8-methyl-2-pyridin-3-ylquinoline-4-carboxylic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 298.73

Molecular Weight (Monoisotopic): 298.0509

AlogP: 3.96

#Rotatable Bonds: 2

Polar Surface Area: 63.08

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.49

CX Basic pKa: 4.38

CX LogP: 2.87

CX LogD: 0.42

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.78

Np Likeness Score: -1.40

References

1.  (2018)  Methods and compositions for inhibiting cnksr1, 

Source

Source(1):

• Patent Bioactivity Data