4-methyl-5-(3-(trifluoromethyl)-1H-pyrazol-1-yl)thiazol-2-amine

ID: ALA3781561

Cas Number: 1006348-68-0

PubChem CID: 19616606

Max Phase: Preclinical

Molecular Formula: C8H7F3N4S

Molecular Weight: 248.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(N)sc1-n1ccc(C(F)(F)F)n1

Standard InChI:  InChI=1S/C8H7F3N4S/c1-4-6(16-7(12)13-4)15-3-2-5(14-15)8(9,10)11/h2-3H,1H3,(H2,12,13)

Standard InChI Key:  JGGXTJSNPHMHSG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.7500   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.3943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    0.3943    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553   -2.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321   -2.2464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1114   -2.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619   -3.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1831   -4.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423   -3.6127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659   -6.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546   -6.7604    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828   -6.5968    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715   -7.2766    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  3  6  1  0
  1  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 11 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3781561

   4-methyl-5-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-2-amine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 248.23

Molecular Weight (Monoisotopic): 248.0344

AlogP: 2.24

#Rotatable Bonds: 1

Polar Surface Area: 56.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.59

CX LogP: 2.13

CX LogD: 2.13

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.84

Np Likeness Score: -2.02

References

1. Ferreira de Freitas R, Eram MS, Szewczyk MM, Steuber H, Smil D, Wu H, Li F, Senisterra G, Dong A, Brown PJ, Hitchcock M, Moosmayer D, Stegmann CM, Egner U, Arrowsmith C, Barsyte-Lovejoy D, Vedadi M, Schapira M..  (2016)  Discovery of a Potent Class I Protein Arginine Methyltransferase Fragment Inhibitor.,  59  (3): [PMID:26824386] [10.1021/acs.jmedchem.5b01772]

Source

Source(1):

• Scientific Literature