SID124398513

ID: ALA2137679

PubChem CID: 53257122

Max Phase: Preclinical

Molecular Formula: C16H16F3N5S

Molecular Weight: 367.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1cccc(N2CCN(C(=S)Nc3cnccn3)CC2)c1

Standard InChI:  InChI=1S/C16H16F3N5S/c17-16(18,19)12-2-1-3-13(10-12)23-6-8-24(9-7-23)15(25)22-14-11-20-4-5-21-14/h1-5,10-11H,6-9H2,(H,21,22,25)

Standard InChI Key:  INAABJRPXMOQLI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -1.8415   -0.6188    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203    2.6812    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453    3.5063    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703    2.6812    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -3.5063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1598    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1598    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2703   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2703   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0
  2 12  1  0
  3 12  1  0
  4 12  1  0
  5 10  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  6 18  1  0
  6 19  1  0
  7 16  1  0
  7 22  1  0
  8 22  1  0
  8 24  2  0
  9 23  1  0
  9 25  2  0
 10 13  2  0
 10 17  1  0
 11 12  1  0
 11 13  1  0
 11 20  2  0
 14 18  1  0
 15 19  1  0
 17 21  2  0
 20 21  1  0
 22 23  2  0
 24 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2137679

   N-pyrazin-2-yl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

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: 367.40

Molecular Weight (Monoisotopic): 367.1079

AlogP: 3.01

#Rotatable Bonds: 2

Polar Surface Area: 44.29

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.56

CX LogP: 2.99

CX LogD: 2.99

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.82

Np Likeness Score: -2.12

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays