N-((4'-(1-((5-cyclopropyl-1H-pyrazol-3-yl)amino)-1-oxopropan-2-yl)-[1,1'-biphenyl]-4-yl)methyl)acrylamide

ID: ALA4762563

PubChem CID: 155168084

Max Phase: Preclinical

Molecular Formula: C25H26N4O2

Molecular Weight: 414.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)NCc1ccc(-c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cc2)cc1

Standard InChI:  InChI=1S/C25H26N4O2/c1-3-24(30)26-15-17-4-6-19(7-5-17)20-10-8-18(9-11-20)16(2)25(31)27-23-14-22(28-29-23)21-12-13-21/h3-11,14,16,21H,1,12-13,15H2,2H3,(H,26,30)(H2,27,28,29,31)

Standard InChI Key:  ZIAQTARFHIBGJS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    6.4346  -11.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1426  -10.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8468  -11.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8468  -12.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1452  -12.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4346  -12.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7224  -12.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143  -12.1541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063  -12.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5982  -12.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8860  -12.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063  -13.3812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5590  -10.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5593  -10.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2649   -9.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9732  -10.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9755  -10.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2714  -11.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6813   -9.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6813   -8.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3935  -10.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3935  -10.9245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1016   -9.6974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8096  -10.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5218   -9.6974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1351  -10.2642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8065  -10.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9885  -10.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2142  -11.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2142  -12.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9257  -12.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
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  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  9 12  2  0
 13  3  1  0
 14 13  2  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  2  0
 13 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 25 24  2  0
 25 26  1  0
 26 27  1  0
 28 27  2  0
 24 28  1  0
 29 27  1  0
 29 30  1  0
 30 31  1  0
 29 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4762563

   ---

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: 414.51

Molecular Weight (Monoisotopic): 414.2056

AlogP: 4.50

#Rotatable Bonds: 8

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: 4.46

CX LogD: 4.46

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -0.92

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, 

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

Source

Source(1):

• Patent Bioactivity Data