N-(4-((5-(hydroxymethyl)-3-(4-phenoxyphenyl)-1H-pyrazol-1-yl)methyl)phenyl)acrylamide

ID: ALA4555343

PubChem CID: 141741254

Max Phase: Preclinical

Molecular Formula: C26H23N3O3

Molecular Weight: 425.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1ccc(Cn2nc(-c3ccc(Oc4ccccc4)cc3)cc2CO)cc1

Standard InChI:  InChI=1S/C26H23N3O3/c1-2-26(31)27-21-12-8-19(9-13-21)17-29-22(18-30)16-25(28-29)20-10-14-24(15-11-20)32-23-6-4-3-5-7-23/h2-16,30H,1,17-18H2,(H,27,31)

Standard InChI Key:  ZQVLAPYVYUARKV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   24.5184   -6.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1854   -6.6857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8418   -6.1988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5794   -5.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7631   -5.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1914   -7.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9034   -7.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0505   -4.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8652   -4.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3363   -4.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9937   -3.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1755   -3.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7081   -4.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4641   -2.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2780   -2.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6177   -3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4308   -3.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9020   -2.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5543   -2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7422   -2.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7441   -6.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1308   -5.9343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9107   -8.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6218   -9.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3239   -8.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3102   -7.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5985   -7.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0375   -9.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0496   -9.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7633  -10.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3480  -10.3315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7753  -11.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  6  7  1  0
  6  2  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  4  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  1 21  1  0
 21 22  1  0
  7 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27  7  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 30 32  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4555343

   ---

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: 425.49

Molecular Weight (Monoisotopic): 425.1739

AlogP: 5.01

#Rotatable Bonds: 8

Polar Surface Area: 76.38

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.86

CX LogP: 4.81

CX LogD: 4.81

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.39

Np Likeness Score: -1.03

References

1. Ran F, Liu Y, Zhang D, Liu M, Zhao G..  (2019)  Discovery of novel pyrazole derivatives as potential anticancer agents in MCL.,  29  (9): [PMID:30857748] [10.1016/j.bmcl.2019.03.005]

Source

Source(1):

• Scientific Literature