SID173028033

ID: ALA3182471

PubChem CID: 17426194

Max Phase: Preclinical

Molecular Formula: C21H21N3O3S

Molecular Weight: 395.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(-n2cccc2)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1

Standard InChI:  InChI=1S/C21H21N3O3S/c25-21(18-8-10-19(11-9-18)22-12-4-5-13-22)23-14-16-24(17-15-23)28(26,27)20-6-2-1-3-7-20/h1-13H,14-17H2

Standard InChI Key:  GYMQUTDNCBQUEC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -2.1434    8.4161    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    7.7016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    9.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.0036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    9.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   10.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    9.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    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  9  2  0
  5 10  1  0
  5 11  1  0
  6  9  1  0
  6 13  1  0
  6 14  1  0
  7 17  1  0
  7 25  1  0
  7 26  1  0
  8 15  2  0
  8 16  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 18  2  0
 12 19  1  0
 15 22  1  0
 16 23  2  0
 17 20  2  0
 17 21  1  0
 18 20  1  0
 19 21  2  0
 22 24  2  0
 23 24  1  0
 25 27  2  0
 26 28  2  0
 27 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3182471

   [4-(Benzenesulfonyl)piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone

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: 395.48

Molecular Weight (Monoisotopic): 395.1304

AlogP: 2.62

#Rotatable Bonds: 4

Polar Surface Area: 62.62

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.92

CX LogD: 2.92

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.68

Np Likeness Score: -2.06

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays