4-(3-Amino-propyl)-N-(3-hydroxy-propyl)-N-(2-phenyl-2H-pyrazol-3-yl)-benzenesulfonamide

ID: ALA121241

PubChem CID: 11732429

Max Phase: Preclinical

Molecular Formula: C21H26N4O3S

Molecular Weight: 414.53

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  NCCCc1ccc(S(=O)(=O)N(CCCO)c2ccnn2-c2ccccc2)cc1

Standard InChI:  InChI=1S/C21H26N4O3S/c22-14-4-6-18-9-11-20(12-10-18)29(27,28)24(16-5-17-26)21-13-15-23-25(21)19-7-2-1-3-8-19/h1-3,7-13,15,26H,4-6,14,16-17,22H2

Standard InChI Key:  GNABAVXBUDZPFZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
   -0.1583   -1.6125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417   -1.6167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2625   -0.9292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4792   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542   -0.9792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583   -1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625   -2.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625   -1.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917   -1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9500   -0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583   -1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583   -2.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375   -2.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6583   -2.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6583   -1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583   -1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7625   -0.5667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292   -2.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292   -3.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500   -0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583   -1.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583   -1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8583   -1.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9250    0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    0.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  2  2  0
  6  4  1  0
  7  1  1  0
  8  1  2  0
  9  1  2  0
 10  5  1  0
 11  4  1  0
 12  7  2  0
 13  7  1  0
 14  3  1  0
 15 13  2  0
 16 12  1  0
 17 15  1  0
 18 24  1  0
 19 14  1  0
 20 21  1  0
 21 19  1  0
 22 11  1  0
 23 11  2  0
 24 26  1  0
 25 17  1  0
 26 25  1  0
 27 23  1  0
 28 22  2  0
 29 27  2  0
 16 17  2  0
 10  6  2  0
 28 29  1  0
M  END

Associated Targets(Human)

CYP2C8 Tchem Cytochrome P450 2C8 (1492 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C18 Tchem Cytochrome P450 2C18 (42 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C19 Tchem Cytochrome P450 2C19 (29246 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: 414.53Molecular Weight (Monoisotopic): 414.1726AlogP: 2.34#Rotatable Bonds: 10
Polar Surface Area: 101.45Molecular Species: BASEHBA: 6HBD: 2
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 10.05CX LogP: 2.09CX LogD: -0.41
Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.53Np Likeness Score: -1.17

References

1. Ha-Duong NT, Dijols S, Marques-Soares C, Minoletti C, Dansette PM, Mansuy D..  (2001)  Synthesis of sulfaphenazole derivatives and their use as inhibitors and tools for comparing the active sites of human liver cytochromes P450 of the 2C subfamily.,  44  (22): [PMID:11606127] [10.1021/jm010861y]

Source