(S)-2-(4-(1-acryloyl-1,2,3,6-tetrahydropyridin-4-yl)phenyl)-N-(5-cyclopropyl-1H-pyrazol-3-yl)propanamide

ID: ALA4777358

PubChem CID: 139558754

Max Phase: Preclinical

Molecular Formula: C23H26N4O2

Molecular Weight: 390.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)N1CC=C(c2ccc([C@H](C)C(=O)Nc3cc(C4CC4)[nH]n3)cc2)CC1

Standard InChI:  InChI=1S/C23H26N4O2/c1-3-22(28)27-12-10-18(11-13-27)17-6-4-16(5-7-17)15(2)23(29)24-21-14-20(25-26-21)19-8-9-19/h3-7,10,14-15,19H,1,8-9,11-13H2,2H3,(H2,24,25,26,29)/t15-/m0/s1

Standard InChI Key:  KSUPSBDNUMSNQO-HNNXBMFYSA-N

Molfile:  

 
     RDKit          2D

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    6.1016   -8.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8097   -8.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5193   -8.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5165   -7.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8079   -7.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2226   -7.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9319   -7.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2196   -6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9350   -8.4560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6381   -7.2275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3473   -7.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4381   -8.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2381   -8.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6441   -7.9028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0949   -7.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5744   -9.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4920  -10.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2373   -9.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3948   -8.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6876   -8.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9817   -8.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9768   -9.6877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6841  -10.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3962   -9.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2673  -10.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614   -9.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635  -10.9102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8519  -10.0866    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  6
  8 10  2  0
  8 11  1  0
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 12 13  1  0
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 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
 20 21  1  0
 20 25  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  2 20  1  0
 23 26  1  0
 26 27  1  0
 26 28  2  0
 27 29  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4777358

   ---

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: 390.49

Molecular Weight (Monoisotopic): 390.2056

AlogP: 3.83

#Rotatable Bonds: 6

Polar Surface Area: 78.09

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.26

CX Basic pKa: 2.00

CX LogP: 3.47

CX LogD: 3.47

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.74

Np Likeness Score: -0.85

References

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

Source

Source(1):

• Patent Bioactivity Data