butyl 5-isobutyl-3-(4-(pyrrolidine-1-carbonyl)phenyl)thiophen-2-ylsulfonylcarbamate

ID: ALA517685

PubChem CID: 44567816

Max Phase: Preclinical

Molecular Formula: C24H32N2O5S2

Molecular Weight: 492.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)N2CCCC2)cc1

Standard InChI:  InChI=1S/C24H32N2O5S2/c1-4-5-14-31-24(28)25-33(29,30)23-21(16-20(32-23)15-17(2)3)18-8-10-19(11-9-18)22(27)26-12-6-7-13-26/h8-11,16-17H,4-7,12-15H2,1-3H3,(H,25,28)

Standard InChI Key:  JAVKHUMSFXERNK-UHFFFAOYSA-N

Molfile:  

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    1.7151   -1.3288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862   -1.3193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6120   -0.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA517685

   Butyl 5-isobutyl-3-(4-(pyrrolidine-1-carbonyl)phenyl)thiophen-2-ylsulfonylcarbamate

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: 492.66

Molecular Weight (Monoisotopic): 492.1753

AlogP: 5.06

#Rotatable Bonds: 9

Polar Surface Area: 92.78

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.61

CX Basic pKa: ┄

CX LogP: 5.63

CX LogD: 4.69

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.49

Np Likeness Score: -0.79

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