5-morpholino-N-(4-sulfamoylcyclohexa-2,5-dienyl)pentanamide

ID: ALA1088191

PubChem CID: 46881378

Max Phase: Preclinical

Molecular Formula: C15H25N3O4S

Molecular Weight: 343.45

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)C1C=CC(NC(=O)CCCCN2CCOCC2)C=C1

Standard InChI:  InChI=1S/C15H25N3O4S/c16-23(20,21)14-6-4-13(5-7-14)17-15(19)3-1-2-8-18-9-11-22-12-10-18/h4-7,13-14H,1-3,8-12H2,(H,17,19)(H2,16,20,21)

Standard InChI Key:  BWKWMIYXWDERJT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
   10.2792  -14.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1042  -14.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5144  -14.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1042  -13.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2792  -13.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8644  -14.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3394  -14.1323    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7509  -14.8473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1208  -13.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1333  -13.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0394  -14.1323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6259  -13.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8009  -13.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0374  -12.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3874  -12.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5624  -12.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1489  -11.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3239  -11.9940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9159  -11.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0945  -11.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791  -11.9913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0914  -12.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190  -12.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0
 11 12  1  0
  5  6  1  0
 12 13  1  0
 12 14  2  0
  3  7  1  0
 13 15  1  0
  1  2  2  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
  1  6  1  0
 17 18  1  0
 18 19  1  0
  7  9  2  0
  2  3  1  0
  7 10  2  0
  3  4  1  0
  6 11  1  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END

Associated Targets(Human)

CA2 Tclin Carbonic anhydrase II (17698 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 343.45Molecular Weight (Monoisotopic): 343.1566AlogP: -0.24#Rotatable Bonds: 7
Polar Surface Area: 101.73Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 11.44CX Basic pKa: 7.16CX LogP: -0.56CX LogD: -0.76
Aromatic Rings: Heavy Atoms: 23QED Weighted: 0.49Np Likeness Score: -1.07

References

1. Oltulu O, Yaşar MM, Eroğlu E..  (2009)  A QSAR study on relationship between structure of sulfonamides and their carbonic anhydrase inhibitory activity using the eigenvalue (EVA) method.,  44  (9): [PMID:19303173] [10.1016/j.ejmech.2009.02.016]

Source