2-(1-acryloyl-1,2,5,6-tetrahydro-[2,3-bipyridin]-5-yl)-N-(5-cyclopropyl-1H-pyrazol-3-yl)butanamide

ID: ALA4778572

PubChem CID: 139558774

Max Phase: Preclinical

Molecular Formula: C23H27N5O2

Molecular Weight: 405.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)N1CCC=C(c2ccc(C(CC)C(=O)Nc3cc(C4CC4)[nH]n3)cn2)C1

Standard InChI:  InChI=1S/C23H27N5O2/c1-3-18(23(30)25-21-12-20(26-27-21)15-7-8-15)16-9-10-19(24-13-16)17-6-5-11-28(14-17)22(29)4-2/h4,6,9-10,12-13,15,18H,2-3,5,7-8,11,14H2,1H3,(H2,25,26,27,30)

Standard InChI Key:  XDFVYFGUZKKLGL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    9.8792   -6.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8780   -7.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5861   -7.8857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2957   -7.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2929   -6.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5843   -6.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9991   -6.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7083   -6.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9960   -5.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7114   -7.4654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4145   -6.2370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1237   -6.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2146   -7.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0145   -7.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4205   -6.9122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8713   -6.3071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3508   -8.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2684   -9.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0137   -8.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1735   -7.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4750   -7.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7726   -7.8747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7675   -8.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4710   -9.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1796   -8.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0669   -7.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0708   -6.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3572   -7.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6515   -7.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2867   -5.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 12  2  0
 18 17  1  0
 19 18  1  0
 17 19  1  0
 14 17  1  0
  2 20  1  0
 20 21  1  0
 20 25  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 22 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
  9 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4778572

   ---

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: 405.50

Molecular Weight (Monoisotopic): 405.2165

AlogP: 3.62

#Rotatable Bonds: 7

Polar Surface Area: 90.98

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.26

CX Basic pKa: 4.12

CX LogP: 3.08

CX LogD: 3.08

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.69

Np Likeness Score: -0.64

References

1.  (2019)  Substituted Pyrazole Derivatives As Selective CDK12/13 Inhibitors, 

Source

Source(1):

• Patent Bioactivity Data