SID49672553

ID: ALA2139637

PubChem CID: 2443198

Max Phase: Preclinical

Molecular Formula: C15H18N2O4S

Molecular Weight: 322.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c(C)o1

Standard InChI:  InChI=1S/C15H18N2O4S/c1-10-9-14(11(2)21-10)15(18)17-8-7-12-3-5-13(6-4-12)22(16,19)20/h3-6,9H,7-8H2,1-2H3,(H,17,18)(H2,16,19,20)

Standard InChI Key:  UGQAZCRQMBIGMG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -2.5988    1.5004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7945   -7.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5996    2.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6378    0.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509   -5.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3273   -7.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -5.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5445   -6.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307   -8.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7379   -6.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0
  1  4  2  0
  1  7  1  0
  1  9  1  0
  2 10  1  0
  2 13  1  0
  5 11  2  0
  6 11  1  0
  6 20  1  0
  8 10  2  0
  8 11  1  0
  8 12  1  0
  9 15  2  0
  9 16  1  0
 10 21  1  0
 12 13  2  0
 13 22  1  0
 14 17  2  0
 14 18  1  0
 14 19  1  0
 15 17  1  0
 16 18  2  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2139637

   2,5-Dimethyl-N-[2-(4-sulfamoylphenyl)ethyl]-3-furamide

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: 322.39

Molecular Weight (Monoisotopic): 322.0987

AlogP: 1.52

#Rotatable Bonds: 5

Polar Surface Area: 102.40

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.22

CX Basic pKa: ┄

CX LogP: 1.21

CX LogD: 1.21

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.87

Np Likeness Score: -1.50

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays