butyl N-({2-[4-(diethylcarbamoyl)phenyl]benzene}sulfonyl)carbamate

ID: ALA480507

PubChem CID: 44567852

Max Phase: Preclinical

Molecular Formula: C22H28N2O5S

Molecular Weight: 432.54

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(C(=O)N(CC)CC)cc1

Standard InChI:  InChI=1S/C22H28N2O5S/c1-4-7-16-29-22(26)23-30(27,28)20-11-9-8-10-19(20)17-12-14-18(15-13-17)21(25)24(5-2)6-3/h8-15H,4-7,16H2,1-3H3,(H,23,26)

Standard InChI Key:  GGNLYTMMLGWDCJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    4.4217   -3.8710    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1337   -3.4584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308   -4.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141   -3.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488   -3.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8514   -4.6944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5640   -3.4559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5672   -5.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5697   -5.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2855   -6.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2705   -5.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0026   -1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -1.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786   -2.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9903   -3.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7140   -1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895   -3.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716   -4.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865   -5.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7051   -5.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063   -0.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235   -0.1621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2946   -0.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352   -0.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7289    0.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4461    1.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524   -0.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  6  8  2  0
 18 19  2  0
 19 14  1  0
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 14 15  2  0
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  7  9  1  0
 20 21  2  0
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  9 10  1  0
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 10 11  1  0
 22 23  1  0
 23  1  2  0
  1 20  1  0
 11 12  1  0
  1  2  1  0
 24 25  1  0
 24 26  2  0
 14 24  1  0
  2  3  1  0
 25 27  1  0
  2  4  2  0
 25 28  1  0
  2  5  2  0
 28 29  1  0
  3  6  1  0
 27 30  1  0
M  END

Associated Targets(non-human)

Agtr1 Type-1A angiotensin II receptor (520 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
AGTR1 Type-1 angiotensin II receptor (25 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: 432.54Molecular Weight (Monoisotopic): 432.1719AlogP: 4.05#Rotatable Bonds: 9
Polar Surface Area: 92.78Molecular Species: ACIDHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 2.92CX Basic pKa: CX LogP: 4.17CX LogD: 3.23
Aromatic Rings: 2Heavy Atoms: 30QED Weighted: 0.60Np Likeness Score: -1.07

References

1. Wallinder C, Botros M, Rosenström U, Guimond MO, Beaudry H, Nyberg F, Gallo-Payet N, Hallberg A, Alterman M..  (2008)  Selective angiotensin II AT2 receptor agonists: Benzamide structure-activity relationships.,  16  (14): [PMID:18599297] [10.1016/j.bmc.2008.05.066]

Source