4-(propylamino)quinoline-6-carbonitrile

ID: ALA4855534

PubChem CID: 146403418

Max Phase: Preclinical

Molecular Formula: C17H13N3

Molecular Weight: 259.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1ccc2nccc(NCc3ccccc3)c2c1

Standard InChI:  InChI=1S/C17H13N3/c18-11-14-6-7-16-15(10-14)17(8-9-19-16)20-12-13-4-2-1-3-5-13/h1-10H,12H2,(H,19,20)

Standard InChI Key:  BTRLFIVZTHMSKP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.1081  -20.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1069  -21.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8150  -21.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8132  -20.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5218  -20.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5226  -21.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2311  -21.7348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9394  -21.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9346  -20.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2255  -20.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008  -20.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930  -19.6959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2212  -19.2813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9267  -18.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9224  -18.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6285  -17.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245  -16.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9141  -16.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2062  -16.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2137  -17.6546    0.0000 C   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  3  0
  1 11  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4855534

   ---

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: 259.31

Molecular Weight (Monoisotopic): 259.1109

AlogP: 3.72

#Rotatable Bonds: 3

Polar Surface Area: 48.71

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.88

CX LogP: 3.18

CX LogD: 2.63

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.78

Np Likeness Score: -1.56

References

1.  (2020)  Quinoline-based compounds and methods of inhibiting cdk8/19, 

Source

Source(1):

• Patent Bioactivity Data