N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(1'-propioloyl-1',2',3',6'-tetrahydro-[2,4'-bipyridin]-5-yl)propanamide

ID: ALA4784656

PubChem CID: 139558752

Max Phase: Preclinical

Molecular Formula: C22H23N5O2

Molecular Weight: 389.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CC(=O)N1CC=C(c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cn2)CC1

Standard InChI:  InChI=1S/C22H23N5O2/c1-3-21(28)27-10-8-16(9-11-27)18-7-6-17(13-23-18)14(2)22(29)24-20-12-19(25-26-20)15-4-5-15/h1,6-8,12-15H,4-5,9-11H2,2H3,(H2,24,25,26,29)

Standard InChI Key:  LBFBGDRIHBSNMU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   12.6309   -5.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3389   -5.4506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0486   -5.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0458   -4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371   -3.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7519   -3.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4612   -4.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4642   -5.0304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1673   -3.8019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8766   -4.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9674   -5.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7674   -5.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1733   -4.4772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6242   -3.8720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1036   -5.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0213   -6.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7666   -6.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9264   -5.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2278   -5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5255   -5.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5204   -6.2530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2239   -6.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9324   -6.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7488   -2.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8107   -6.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1050   -6.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8068   -7.4753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3948   -5.8359    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
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 11  2  0
 17 16  1  0
 18 17  1  0
 16 18  1  0
 13 16  1  0
  2 19  1  0
 19 20  1  0
 19 24  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  7 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  2  0
 27 29  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA4784656

   ---

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: 389.46

Molecular Weight (Monoisotopic): 389.1852

AlogP: 2.67

#Rotatable Bonds: 5

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: 4.24

CX LogP: 2.29

CX LogD: 2.29

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.77

Np Likeness Score: -1.03

References

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

Source

Source(1):

• Patent Bioactivity Data