SID104224459

ID: ALA2133358

PubChem CID: 49852823

Max Phase: Preclinical

Molecular Formula: C21H19F3N4S

Molecular Weight: 416.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1cccc(N2CCN(C(=S)Nc3nccc4ccccc34)CC2)c1

Standard InChI:  InChI=1S/C21H19F3N4S/c22-21(23,24)16-5-3-6-17(14-16)27-10-12-28(13-11-27)20(29)26-19-18-7-2-1-4-15(18)8-9-25-19/h1-9,14H,10-13H2,(H,25,26,29)

Standard InChI Key:  FMGPXRFURDJMGM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.0714    1.6506    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9304    0.4103    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6427   -0.0011    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6427   -0.8234    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143    0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9304   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143   -0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6427    0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287   -0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6427   -0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0
  2 13  1  0
  3 13  1  0
  4 13  1  0
  5  9  1  0
  5 17  1  0
  5 18  1  0
  6 14  1  0
  6 19  1  0
  6 20  1  0
  7 11  1  0
  7 14  1  0
  8 11  1  0
  8 27  2  0
  9 16  2  0
  9 21  1  0
 10 11  2  0
 10 15  1  0
 10 23  1  0
 12 13  1  0
 12 16  1  0
 12 22  2  0
 15 24  2  0
 15 26  1  0
 17 19  1  0
 18 20  1  0
 21 25  2  0
 22 25  1  0
 23 28  2  0
 24 27  1  0
 26 29  2  0
 28 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2133358

   N-(1-isoquinolinyl)-4-[3-(trifluoromethyl)phenyl]-1-piperazinecarbothioamide

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: 416.47

Molecular Weight (Monoisotopic): 416.1283

AlogP: 4.77

#Rotatable Bonds: 2

Polar Surface Area: 31.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.39

CX LogP: 5.20

CX LogD: 5.20

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.61

Np Likeness Score: -1.68

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays