2-(6-(1-acryloylpyrrolidin-3-yl)pyridin-3-yl)-N-(5-cyclopropyl-1H-pyrazol-3-yl)propanamide

ID: ALA4776295

PubChem CID: 139558804

Max Phase: Preclinical

Molecular Formula: C21H25N5O2

Molecular Weight: 379.46

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H25N5O2/c1-3-20(27)26-9-8-16(12-26)17-7-6-15(11-22-17)13(2)21(28)23-19-10-18(24-25-19)14-4-5-14/h3,6-7,10-11,13-14,16H,1,4-5,8-9,12H2,2H3,(H2,23,24,25,28)

Standard InChI Key:  MTKAWLWYYIKUDN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
    7.6794  -11.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6782  -11.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3863  -12.2771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0959  -11.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0931  -11.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3845  -10.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7993  -10.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5085  -11.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5116  -11.8568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2147  -10.6284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9239  -11.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0147  -11.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8147  -12.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2207  -11.3036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6715  -10.6985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1510  -12.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0686  -13.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8139  -13.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9737  -12.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2326  -11.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6880  -12.5509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0938  -13.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8891  -13.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754  -12.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5438  -11.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3943  -13.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5817  -13.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7962   -9.8165    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
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
  7 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4776295

   ---

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: 379.46

Molecular Weight (Monoisotopic): 379.2008

AlogP: 2.93

#Rotatable Bonds: 6

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: 4.18

CX LogP: 2.21

CX LogD: 2.20

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.76

Np Likeness Score: -1.04

References

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

Source

Source(1):

• Patent Bioactivity Data