4-(isopropylamino)quinoline-6-carbonitrile

ID: ALA4872271

PubChem CID: 146403404

Max Phase: Preclinical

Molecular Formula: C13H13N3

Molecular Weight: 211.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)Nc1ccnc2ccc(C#N)cc12

Standard InChI:  InChI=1S/C13H13N3/c1-9(2)16-13-5-6-15-12-4-3-10(8-14)7-11(12)13/h3-7,9H,1-2H3,(H,15,16)

Standard InChI Key:  UWELGFZEKSLZJX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.3846  -12.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3835  -13.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0915  -13.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897  -12.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7983  -12.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7991  -13.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076  -13.7238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2159  -13.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2112  -12.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5021  -12.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774  -12.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696  -11.6850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4977  -11.2703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2033  -10.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1989  -10.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9131  -11.2628    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
 14 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4872271

   ---

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: 211.27

Molecular Weight (Monoisotopic): 211.1109

AlogP: 2.93

#Rotatable Bonds: 2

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: 7.90

CX LogP: 2.23

CX LogD: 1.67

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.83

Np Likeness Score: -1.51

References

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

Source

Source(1):

• Patent Bioactivity Data