SID124398526

ID: ALA2134107

PubChem CID: 53257139

Max Phase: Preclinical

Molecular Formula: C17H18ClFN4S

Molecular Weight: 364.88

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccnc(NC(=S)N2CCN(c3cc(F)cc(Cl)c3)CC2)c1

Standard InChI:  InChI=1S/C17H18ClFN4S/c1-12-2-3-20-16(8-12)21-17(24)23-6-4-22(5-7-23)15-10-13(18)9-14(19)11-15/h2-3,8-11H,4-7H2,1H3,(H,20,21,24)

Standard InChI Key:  NEAKAPIJVFVFLQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.9295   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.6499    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -2.8874    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0
  2  9  2  0
  3 17  1  0
  4  8  1  0
  4 10  1  0
  4 11  1  0
  5  9  1  0
  5 12  1  0
  5 13  1  0
  6  9  1  0
  6 18  1  0
  7 18  2  0
  7 22  1  0
  8 14  2  0
  8 15  1  0
 10 12  1  0
 11 13  1  0
 14 16  1  0
 15 17  2  0
 16 19  2  0
 17 19  1  0
 18 20  1  0
 20 21  2  0
 21 23  1  0
 21 24  1  0
 22 23  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2134107

   4-(3-chloro-5-fluorophenyl)-N-(4-methylpyridin-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: 364.88

Molecular Weight (Monoisotopic): 364.0925

AlogP: 3.70

#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: 3.74

CX LogP: 4.59

CX LogD: 4.59

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.82

Np Likeness Score: -2.20

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays