(S)-N-((5-(4-(1-((5-cyclopropyl-1H-pyrazol-3-yl)amino)-1-oxopropan-2-yl)phenyl)-3-fluoropyridin-2-yl)methyl)acrylamide

ID: ALA4740663

PubChem CID: 162644855

Max Phase: Preclinical

Molecular Formula: C24H24FN5O2

Molecular Weight: 433.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)NCc1ncc(-c2ccc([C@H](C)C(=O)Nc3cc(C4CC4)[nH]n3)cc2)cc1F

Standard InChI:  InChI=1S/C24H24FN5O2/c1-3-23(31)27-13-21-19(25)10-18(12-26-21)16-6-4-15(5-7-16)14(2)24(32)28-22-11-20(29-30-22)17-8-9-17/h3-7,10-12,14,17H,1,8-9,13H2,2H3,(H,27,31)(H2,28,29,30,32)/t14-/m0/s1

Standard InChI Key:  NBKCLUUFNNVWBJ-AWEZNQCLSA-N

Molfile:  

 
     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    9.3613  -11.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0741  -11.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7830  -11.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7830  -12.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0767  -12.7726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3613  -12.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6443  -12.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9315  -12.3644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2187  -12.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2187  -13.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5059  -12.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7889  -12.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5000  -11.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5003  -10.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2106   -9.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9237  -10.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9260  -11.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2171  -11.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6365   -9.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6365   -9.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3535  -10.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3535  -11.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0663   -9.8913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7791  -10.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4961   -9.8913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1135  -10.4618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7827  -11.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9592  -11.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1931  -11.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1931  -12.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9094  -12.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6492  -11.1229    0.0000 F   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
  6  7  1  0
  7  8  1  0
  9  8  1  0
  9 10  2  0
 11  9  1  0
 12 11  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  6
 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
  1 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4740663

   ---

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: 433.49

Molecular Weight (Monoisotopic): 433.1914

AlogP: 4.03

#Rotatable Bonds: 8

Polar Surface Area: 99.77

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.26

CX Basic pKa: 2.09

CX LogP: 3.46

CX LogD: 3.46

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.47

Np Likeness Score: -1.23

References

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

Source

Source(1):

• Patent Bioactivity Data