3-selenocyanato-N-((4-(5-(p-tolyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)phenyl)sulfonyl)propanamide

ID: ALA5200883

PubChem CID: 168290827

Max Phase: Preclinical

Molecular Formula: C21H17F3N4O3SSe

Molecular Weight: 541.41

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NC(=O)CC[Se]C#N)cc2)cc1

Standard InChI:  InChI=1S/C21H17F3N4O3SSe/c1-14-2-4-15(5-3-14)18-12-19(21(22,23)24)26-28(18)16-6-8-17(9-7-16)32(30,31)27-20(29)10-11-33-13-25/h2-9,12H,10-11H2,1H3,(H,27,29)

Standard InChI Key:  BAXMLRRVDRBMOE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 33 35  0  0  0  0  0  0  0  0999 V2000
    2.4024    2.4615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9899    1.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649    1.7470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7523    1.0325    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4663    0.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726    1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4844    1.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3094    1.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3090    0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806    0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463    1.0307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1012    1.6350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8610    1.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7801    0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588    0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463   -0.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -0.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106   -1.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7232   -1.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107   -2.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5442   -1.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9606   -1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5755    1.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5755    2.5405    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2901    1.3029    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2901    2.1280    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7523    0.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024    1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2275    1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6400    0.3179    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
    4.4651    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2901    0.3179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  1  0
  4  5  2  0
  6  4  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  6  2  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 15 14  1  0
 16 15  2  0
 16 12  1  0
 16 17  1  0
 18 17  2  0
 19 18  1  0
 20 19  2  0
 20 21  1  0
 22 20  1  0
 23 22  2  0
 17 23  1  0
 14 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
  4 28  2  0
  2 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA5200883

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 541.41

Molecular Weight (Monoisotopic): 542.0139

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Liu J, Zhang L, Guo L, Zeng Y, Guo Q, Yang C, Shu J, Liu W, Yang L..  (2022)  Novel bioactive hybrid Celecoxib-HDAC Inhibitor, induces apoptosis in human acute lymphoblastic leukemia cells.,  75  [PMID:36395680] [10.1016/j.bmc.2022.117085]

Source

Source(1):

• Scientific Literature