SID124398576

ID: ALA2134359

PubChem CID: 53257112

Max Phase: Preclinical

Molecular Formula: C17H18Cl2N4OS

Molecular Weight: 397.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(NC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)n1

Standard InChI:  InChI=1S/C17H18Cl2N4OS/c1-24-16-4-2-3-15(20-16)21-17(25)23-9-7-22(8-10-23)12-5-6-13(18)14(19)11-12/h2-6,11H,7-10H2,1H3,(H,20,21,25)

Standard InChI Key:  OZIOAYHBUOPLTC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -2.1435   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -2.8875    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
    0.0000    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
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -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
    2.8578    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    2.0625    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
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0
  2 18  1  0
  3 10  2  0
  4 21  1  0
  4 25  1  0
  5  9  1  0
  5 11  1  0
  5 12  1  0
  6 10  1  0
  6 15  1  0
  6 16  1  0
  7 10  1  0
  7 19  1  0
  8 19  2  0
  8 21  1  0
  9 13  2  0
  9 17  1  0
 11 15  1  0
 12 16  1  0
 13 14  1  0
 14 18  2  0
 17 20  2  0
 18 20  1  0
 19 22  1  0
 21 23  2  0
 22 24  2  0
 23 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2134359

   4-(3,4-dichlorophenyl)-N-(6-methoxypyridin-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: 397.33

Molecular Weight (Monoisotopic): 396.0578

AlogP: 3.92

#Rotatable Bonds: 3

Polar Surface Area: 40.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.26

CX LogP: 4.97

CX LogD: 4.97

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.79

Np Likeness Score: -2.06

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays