SID173028030

ID: ALA3188683

PubChem CID: 2090023

Max Phase: Preclinical

Molecular Formula: C18H17N3O3S

Molecular Weight: 355.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1

Standard InChI:  InChI=1S/C18H17N3O3S/c19-14-15-6-8-16(9-7-15)18(22)20-10-12-21(13-11-20)25(23,24)17-4-2-1-3-5-17/h1-9H,10-13H2

Standard InChI Key:  VQIPGDYPBJFAQL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.1434   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  2  0
  1  5  1  0
  1  8  1  0
  4 11  2  0
  5  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  6 13  1  0
  7 25  3  0
  8 15  2  0
  8 16  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 14 17  2  0
 14 18  1  0
 15 19  1  0
 16 20  2  0
 17 22  1  0
 18 23  2  0
 19 24  2  0
 20 24  1  0
 21 22  2  0
 21 23  1  0
 21 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3188683

   4-[4-(Benzenesulfonyl)piperazine-1-carbonyl]benzonitrile

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: 355.42

Molecular Weight (Monoisotopic): 355.0991

AlogP: 1.70

#Rotatable Bonds: 3

Polar Surface Area: 81.48

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.81

CX LogD: 1.81

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.84

Np Likeness Score: -2.09

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays