2-(4-(1-acryloyl-2,3,6,7-tetrahydro-1H-azepin-4-yl)phenyl)-N-(5-cyclopropyl-1H-pyrazol-3-yl)propanamide

ID: ALA4779633

PubChem CID: 139558746

Max Phase: Preclinical

Molecular Formula: C24H28N4O2

Molecular Weight: 404.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)N1CCC=C(c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cc2)CC1

Standard InChI:  InChI=1S/C24H28N4O2/c1-3-23(29)28-13-4-5-18(12-14-28)19-8-6-17(7-9-19)16(2)24(30)25-22-15-21(26-27-22)20-10-11-20/h3,5-9,15-16,20H,1,4,10-14H2,2H3,(H2,25,26,27,30)

Standard InChI Key:  VFRSDNYJPASDOG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    9.8792   -6.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8780   -7.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5861   -7.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2957   -7.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2929   -6.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5843   -6.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9991   -6.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7083   -6.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9960   -5.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7114   -7.4654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4145   -6.2370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1237   -6.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2146   -7.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0145   -7.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4205   -6.9122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8713   -6.3071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3508   -8.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2684   -9.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0137   -8.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1713   -7.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2339   -8.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6359   -9.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4949   -7.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8284   -9.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7139   -7.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4202   -8.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6055   -8.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1428   -7.8235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2536   -9.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4389   -9.2985    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  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 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
  2 20  1  0
 20 21  2  0
 21 22  1  0
 20 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4779633

   ---

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: 404.51

Molecular Weight (Monoisotopic): 404.2212

AlogP: 4.22

#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: 3.76

CX LogD: 3.76

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.71

Np Likeness Score: -0.65

References

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

Source

Source(1):

• Patent Bioactivity Data