N-Butoxycarbonyl-3-[4-(N-benzylcarbamoyl)phenyl]-5-isobutylthiophene-2-sulfonamide

ID: ALA480906

PubChem CID: 25141239

Max Phase: Preclinical

Molecular Formula: C27H32N2O5S2

Molecular Weight: 528.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)NCc2ccccc2)cc1

Standard InChI:  InChI=1S/C27H32N2O5S2/c1-4-5-15-34-27(31)29-36(32,33)26-24(17-23(35-26)16-19(2)3)21-11-13-22(14-12-21)25(30)28-18-20-9-7-6-8-10-20/h6-14,17,19H,4-5,15-16,18H2,1-3H3,(H,28,30)(H,29,31)

Standard InChI Key:  PJXICYNYHPSYNS-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA480906

   N-Butoxycarbonyl-3-[4-(N-benzylcarbamoyl)phenyl]-5-isobutylthiophene-2-sulfonamide

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: 528.70

Molecular Weight (Monoisotopic): 528.1753

AlogP: 5.76

#Rotatable Bonds: 11

Polar Surface Area: 101.57

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.61

CX Basic pKa: ┄

CX LogP: 6.73

CX LogD: 5.79

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: -0.76

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

Source(1):

• Scientific Literature