N-(4-(4-(1-((5-cyclopropyl-1H-pyrazol-3-yl)amino)-1-oxopropan-2-yl)phenyl)cyclohexyl)acrylamide

ID: ALA4779066

PubChem CID: 139558765

Max Phase: Preclinical

Molecular Formula: C24H30N4O2

Molecular Weight: 406.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)NC1CCC(c2ccc(C(C)C(=O)Nc3cc(C4CC4)n[nH]3)cc2)CC1

Standard InChI:  InChI=1S/C24H30N4O2/c1-3-23(29)25-20-12-10-18(11-13-20)17-6-4-16(5-7-17)15(2)24(30)26-22-14-21(27-28-22)19-8-9-19/h3-7,14-15,18-20H,1,8-13H2,2H3,(H,25,29)(H2,26,27,28,30)

Standard InChI Key:  OUDPXOAJUACLFI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   12.6320   -4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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 C   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 C   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 N   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
    8.3953   -6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1089   -5.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6896   -6.2393    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  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  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  1  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
 27 28  1  0
 27 29  2  0
 28 30  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4779066

   ---

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: 406.53

Molecular Weight (Monoisotopic): 406.2369

AlogP: 4.36

#Rotatable Bonds: 7

Polar Surface Area: 86.88

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.76

CX Basic pKa: 3.07

CX LogP: 4.09

CX LogD: 4.09

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.60

Np Likeness Score: -0.85

References

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

2.  (2019)  Substituted Pyrazole Derivatives As Selective CDK12/13 Inhibitors, 

Source

Source(1):

• Patent Bioactivity Data