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

ID: ALA4780788

PubChem CID: 139558803

Max Phase: Preclinical

Molecular Formula: C22H27N5O2

Molecular Weight: 393.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)N1CCCC(c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cn2)C1

Standard InChI:  InChI=1S/C22H27N5O2/c1-3-21(28)27-10-4-5-17(13-27)18-9-8-16(12-23-18)14(2)22(29)24-20-11-19(25-26-20)15-6-7-15/h3,8-9,11-12,14-15,17H,1,4-7,10,13H2,2H3,(H2,24,25,26,29)

Standard InChI Key:  UIJIOQITSXYSKV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    8.4842  -18.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830  -18.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1911  -19.3181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9007  -18.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8979  -18.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1893  -17.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6041  -17.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3133  -18.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3164  -18.8979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0195  -17.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7287  -18.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8196  -18.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6195  -19.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0255  -18.3446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4763  -17.7395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9558  -19.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8734  -20.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6187  -20.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7785  -19.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0800  -18.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776  -19.3071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3725  -20.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0760  -20.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7846  -20.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719  -18.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6758  -18.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9622  -19.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565  -18.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6010  -16.8576    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  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
  7 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4780788

   ---

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: 393.49

Molecular Weight (Monoisotopic): 393.2165

AlogP: 3.32

#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: 2.65

CX LogD: 2.65

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.74

Np Likeness Score: -0.95

References

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

Source

Source(1):

• Patent Bioactivity Data