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

ID: ALA4759113

PubChem CID: 155168098

Max Phase: Preclinical

Molecular Formula: C19H22N4O2

Molecular Weight: 338.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)NCc1ccc(C(C)C(=O)Nc2cc(C3CC3)[nH]n2)cc1

Standard InChI:  InChI=1S/C19H22N4O2/c1-3-18(24)20-11-13-4-6-14(7-5-13)12(2)19(25)21-17-10-16(22-23-17)15-8-9-15/h3-7,10,12,15H,1,8-9,11H2,2H3,(H,20,24)(H2,21,22,23,25)

Standard InChI Key:  TWXVAVWRCUJVMO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   11.3894  -15.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3894  -16.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1016  -15.5498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8096  -15.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5177  -15.5498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1310  -16.1166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8024  -16.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9844  -16.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2142  -17.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2142  -18.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9216  -17.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6813  -15.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9732  -15.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2649  -15.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5569  -15.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5569  -16.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2675  -17.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9732  -16.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8489  -17.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1408  -16.7781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4286  -17.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4286  -18.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7205  -16.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0125  -17.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6813  -14.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  5  4  2  0
  5  6  1  0
  6  7  1  0
  8  7  2  0
  4  8  1  0
  9  7  1  0
  9 10  1  0
 10 11  1  0
  9 11  1  0
  1 12  1  0
 13 12  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 13  2  0
 16 19  1  0
 19 20  1  0
 21 20  1  0
 21 22  2  0
 23 21  1  0
 24 23  2  0
 12 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4759113

   ---

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: 338.41

Molecular Weight (Monoisotopic): 338.1743

AlogP: 2.83

#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: 11.26

CX Basic pKa: 1.99

CX LogP: 2.81

CX LogD: 2.81

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.68

Np Likeness Score: -1.08

References

1.  (2020)  Substituted 5-cyclopropyl-1h-pyrazol-3-yl-amine derivatives as selective cdk12/13 inhibitors, 

2.  (2020)  Substituted 5-cyclopropyl-1h-pyrazol-3-yl-amine derivatives as selective cdk12/13 inhibitors, 

Source

Source(1):

• Patent Bioactivity Data