SID124398527

ID: ALA2141621

PubChem CID: 53257092

Max Phase: Preclinical

Molecular Formula: C19H20BrF3N4S

Molecular Weight: 473.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)nc(NC(=S)N2CCN(c3cc(Br)cc(C(F)(F)F)c3)CC2)c1

Standard InChI:  InChI=1S/C19H20BrF3N4S/c1-12-7-13(2)24-17(8-12)25-18(28)27-5-3-26(4-6-27)16-10-14(19(21,22)23)9-15(20)11-16/h7-11H,3-6H2,1-2H3,(H,24,25,28)

Standard InChI Key:  ACTOPBIIHGTMCR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.2868    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0328   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0
  2 19  2  0
  3 12  1  0
  4 12  1  0
  5 12  1  0
  6 10  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
  8 19  1  0
  8 22  1  0
  9 22  2  0
  9 24  1  0
 10 13  1  0
 10 14  2  0
 11 12  1  0
 11 13  2  0
 11 16  1  0
 14 15  1  0
 15 16  2  0
 17 20  1  0
 18 21  1  0
 22 23  1  0
 23 25  2  0
 24 26  2  0
 24 27  1  0
 25 26  1  0
 25 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2141621

   4-[3-bromo-5-(trifluoromethyl)phenyl]-N-(4,6-dimethylpyridin-2-yl)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: 473.36

Molecular Weight (Monoisotopic): 472.0544

AlogP: 5.00

#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: 4.48

CX LogP: 5.62

CX LogD: 5.62

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.62

Np Likeness Score: -1.89

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays