N-(4-(N-Benzylsulfamoyl)phenyl)-2,4-dichlorobenzamide

ID: ALA4856300

PubChem CID: 4779003

Max Phase: Preclinical

Molecular Formula: C20H16Cl2N2O3S

Molecular Weight: 435.33

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)c1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C20H16Cl2N2O3S/c21-15-6-11-18(19(22)12-15)20(25)24-16-7-9-17(10-8-16)28(26,27)23-13-14-4-2-1-3-5-14/h1-12,23H,13H2,(H,24,25)

Standard InChI Key:  VVGUEFJRDZQXRM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
    7.7220   -1.5064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1348   -2.2163    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5432   -1.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6055   -3.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964   -3.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1873   -3.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823   -3.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823   -4.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1873   -5.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964   -4.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6055   -2.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104   -3.8505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0195   -3.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7286   -3.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4336   -3.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4336   -2.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7286   -2.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0195   -2.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8520   -2.6165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732   -5.0763    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1873   -2.6247    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.5536   -2.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2672   -2.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2778   -3.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9906   -3.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6932   -3.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6785   -2.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9651   -2.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  2  0
  4 11  2  0
  4 12  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
  2 19  1  0
 16  2  1  0
 12 13  1  0
  8 20  1  0
  6 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END

Alternative Forms

Associated Targets(Human)

GPR27 Tbio Probable G-protein coupled receptor 27 (65 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 435.33Molecular Weight (Monoisotopic): 434.0259AlogP: 4.72#Rotatable Bonds: 6
Polar Surface Area: 75.27Molecular Species: NEUTRALHBA: 3HBD: 2
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 10.20CX Basic pKa: CX LogP: 4.83CX LogD: 4.83
Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.59Np Likeness Score: -1.93

References

1. Pillaiyar T, Rosato F, Wozniak M, Blavier J, Charles M, Laschet C, Kronenberger T, Müller CE, Hanson J..  (2021)  Structure-activity relationships of agonists for the orphan G protein-coupled receptor GPR27.,  225  [PMID:34454125] [10.1016/j.ejmech.2021.113777]

Source