N-((5-(1-((5-cyclopropyl-1H-pyrazol-3-yl)amino)-1-oxopropan-2-yl)-[2,3'-bipyridin]-6'-yl)methyl)acrylamide

ID: ALA4759298

PubChem CID: 155175707

Max Phase: Preclinical

Molecular Formula: C23H24N6O2

Molecular Weight: 416.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)NCc1ccc(-c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cn2)cn1

Standard InChI:  InChI=1S/C23H24N6O2/c1-3-22(30)26-13-18-8-6-17(12-24-18)19-9-7-16(11-25-19)14(2)23(31)27-21-10-20(28-29-21)15-4-5-15/h3,6-12,14-15H,1,4-5,13H2,2H3,(H,26,30)(H2,27,28,29,31)

Standard InChI Key:  WABKYQZDZUINNJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.9596  -15.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6676  -15.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3718  -15.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3718  -16.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6702  -17.0190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9596  -16.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2474  -17.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5393  -16.6136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313  -17.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1232  -16.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4110  -17.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313  -17.8407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0840  -15.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0843  -14.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7899  -14.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4983  -14.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5005  -15.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7964  -15.7914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2063  -14.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2063  -13.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9185  -14.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9185  -15.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6266  -14.1528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3347  -14.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0468  -14.1528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6602  -14.7195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3315  -15.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5135  -15.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7392  -16.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7392  -16.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4507  -16.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  9 12  2  0
 13  3  1  0
 14 13  2  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  2  0
 13 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 25 24  2  0
 25 26  1  0
 26 27  1  0
 28 27  2  0
 24 28  1  0
 29 27  1  0
 29 30  1  0
 30 31  1  0
 29 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4759298

   ---

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: 416.49

Molecular Weight (Monoisotopic): 416.1961

AlogP: 3.29

#Rotatable Bonds: 8

Polar Surface Area: 112.66

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.26

CX Basic pKa: 3.88

CX LogP: 2.49

CX LogD: 2.49

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.49

Np Likeness Score: -1.20

References

1.  (2020)  Substituted 5-cyclopropyl-1h-pyrazol-3-yl-amine derivatives as selective cdk12/13 inhibitors, 

Source

Source(1):

• Patent Bioactivity Data