SID124398587

ID: ALA2145090

PubChem CID: 53257185

Max Phase: Preclinical

Molecular Formula: C16H14Cl2F3N5S

Molecular Weight: 436.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1cnc(N2CCN(C(=S)Nc3cc(Cl)ccn3)CC2)c(Cl)c1

Standard InChI:  InChI=1S/C16H14Cl2F3N5S/c17-11-1-2-22-13(8-11)24-15(27)26-5-3-25(4-6-26)14-12(18)7-10(9-23-14)16(19,20)21/h1-2,7-9H,3-6H2,(H,22,24,27)

Standard InChI Key:  NWPJMHWUQPITHE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -1.4289    1.4438    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.7438    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.2687    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251    3.9188    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    4.7438    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249    3.9188    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.5063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0
  2 25  1  0
  3 20  2  0
  4 15  1  0
  5 15  1  0
  6 15  1  0
  7 12  1  0
  7 18  1  0
  7 19  1  0
  8 12  2  0
  8 17  1  0
  9 20  1  0
  9 21  1  0
  9 22  1  0
 10 20  1  0
 10 23  1  0
 11 23  2  0
 11 26  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  0
 13 17  2  0
 14 16  2  0
 18 21  1  0
 19 22  1  0
 23 24  1  0
 24 25  2  0
 25 27  1  0
 26 27  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2145090

   N-(4-chloropyridin-2-yl)-4-[3-chloro-5-(trifluoromethyl)pyridin-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: 436.29

Molecular Weight (Monoisotopic): 435.0299

AlogP: 4.32

#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: 3.53

CX LogP: 4.79

CX LogD: 4.79

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.71

Np Likeness Score: -2.11

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays