SID104224795

ID: ALA3392644

PubChem CID: 49853085

Max Phase: Preclinical

Molecular Formula: C19H23ClN4O2S2

Molecular Weight: 439.01

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(Cl)cc3S(C)(=O)=O)CC2)c1

Standard InChI:  InChI=1S/C19H23ClN4O2S2/c1-13-10-14(2)21-18(11-13)22-19(27)24-8-6-23(7-9-24)16-5-4-15(20)12-17(16)28(3,25)26/h4-5,10-12H,6-9H2,1-3H3,(H,21,22,27)

Standard InChI Key:  DCLLMXAKOMJWDV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 30  0  0  1  0  0  0  0  0999 V2000
    3.3446   -1.0616    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9150    1.4143    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6556    2.6518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7407    1.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150    2.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854    0.5886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431    1.4173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3686    1.4173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7962    1.4163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150    0.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2004    0.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295    0.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2004   -0.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295   -0.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280    0.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4870    1.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156   -1.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280    1.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431    0.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6556    1.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0812    1.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0812    2.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5113    1.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7962    3.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5113    2.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2236    1.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7962    3.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0
  2  4  2  0
  2  5  2  0
  2 10  1  0
  2 22  1  0
  3 20  2  0
  6 11  1  0
  6 15  1  0
  6 16  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  8 20  1  0
  8 21  1  0
  9 21  2  0
  9 24  1  0
 10 11  1  0
 10 12  2  0
 11 13  2  0
 12 14  1  0
 13 17  1  0
 14 17  2  0
 15 19  1  0
 16 18  1  0
 21 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:

   

   ALA3392644

   4-(4-chloro-2-methylsulfonylphenyl)-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: 439.01

Molecular Weight (Monoisotopic): 438.0951

AlogP: 3.27

#Rotatable Bonds: 3

Polar Surface Area: 65.54

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.48

CX LogP: 3.42

CX LogD: 3.42

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.74

Np Likeness Score: -2.05

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays