SID4244830

ID: ALA1600128

PubChem CID: 3239377

Max Phase: Preclinical

Molecular Formula: C18H24ClN3O2S2

Molecular Weight: 414.00

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(NS(=O)(=O)c1ccc(Cl)cc1)C(c1cccs1)N1CCN(C)CC1

Standard InChI:  InChI=1S/C18H24ClN3O2S2/c1-14(20-26(23,24)16-7-5-15(19)6-8-16)18(17-4-3-13-25-17)22-11-9-21(2)10-12-22/h3-8,13-14,18,20H,9-12H2,1-2H3

Standard InChI Key:  FKMXUYYKNOCSAV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -1.5875   -1.6872    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2704   -0.0372    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812    1.6852    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829   -0.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579    0.6772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282   -0.0372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848    0.3753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5572   -0.8622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138    0.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6993   -0.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138    1.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559   -0.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8427    0.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282   -0.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7463    1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559   -1.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586   -0.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6993   -0.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5572   -0.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8427   -1.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8730   -1.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586   -1.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8730   -0.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8263    2.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013    2.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2717   -1.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0
  2  4  2  0
  2  5  2  0
  2  7  1  0
  2 12  1  0
  3 11  1  0
  3 24  1  0
  6  9  1  0
  6 13  1  0
  6 14  1  0
  7 10  1  0
  8 19  1  0
  8 20  1  0
  8 26  1  0
  9 10  1  0
  9 11  1  0
 10 18  1  0
 11 15  2  0
 12 16  2  0
 12 17  1  0
 13 19  1  0
 14 20  1  0
 15 25  1  0
 16 22  1  0
 17 23  2  0
 21 22  2  0
 21 23  1  0
 24 25  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1600128

   4-chloro-N-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide

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: 414.00

Molecular Weight (Monoisotopic): 413.0998

AlogP: 3.06

#Rotatable Bonds: 6

Polar Surface Area: 52.65

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.62

CX Basic pKa: 7.13

CX LogP: 3.39

CX LogD: 3.20

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.79

Np Likeness Score: -1.90

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays