SID85269517

ID: ALA1734999

Cas Number: 785817-38-1

PubChem CID: 2531912

Max Phase: Preclinical

Molecular Formula: C20H24ClN3O5S2

Molecular Weight: 486.02

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1

Standard InChI:  InChI=1S/C20H24ClN3O5S2/c21-18-9-6-16(14-19(18)31(28,29)24-12-2-1-3-13-24)20(25)23-11-10-15-4-7-17(8-5-15)30(22,26)27/h4-9,14H,1-3,10-13H2,(H,23,25)(H2,22,26,27)

Standard InChI Key:  TVRWZUWQSRUFSV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
   -5.9620    3.0916    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9620    1.4416    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8972    0.2041    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3745    2.1561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5495    0.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1041    0.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6116   -0.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3097    0.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6765    1.0291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897    1.8541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847   -0.5104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2475    1.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2475    2.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5331    1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8186    1.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5331    3.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8186    2.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6765    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3910    1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1041    1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3910   -0.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1054    1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1054    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462    1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4682    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462    0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4682    1.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6752    1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9607    1.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0
  2  4  2  0
  2  5  2  0
  2  9  1  0
  2 12  1  0
  3  7  2  0
  3  8  2  0
  3 11  1  0
  3 21  1  0
  6 20  2  0
  9 18  1  0
  9 19  1  0
 10 20  1  0
 10 30  1  0
 12 13  1  0
 12 14  2  0
 13 16  2  0
 14 15  1  0
 15 17  2  0
 15 20  1  0
 16 17  1  0
 18 22  1  0
 19 23  1  0
 21 26  2  0
 21 27  1  0
 22 24  1  0
 23 24  1  0
 25 28  2  0
 25 29  1  0
 25 31  1  0
 26 28  1  0
 27 29  2  0
 30 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1734999

   4-chloro-3-piperidin-1-ylsulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide

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: 486.02

Molecular Weight (Monoisotopic): 485.0846

AlogP: 2.13

#Rotatable Bonds: 7

Polar Surface Area: 126.64

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.22

CX Basic pKa: ┄

CX LogP: 2.17

CX LogD: 2.17

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.62

Np Likeness Score: -1.92

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays