butyl 3-(4-(cyclohexylcarbamoyl)phenyl)-5-isobutylthiophen-2-ylsulfonylcarbamate

ID: ALA520421

PubChem CID: 44567780

Max Phase: Preclinical

Molecular Formula: C26H36N2O5S2

Molecular Weight: 520.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)NC2CCCCC2)cc1

Standard InChI:  InChI=1S/C26H36N2O5S2/c1-4-5-15-33-26(30)28-35(31,32)25-23(17-22(34-25)16-18(2)3)19-11-13-20(14-12-19)24(29)27-21-9-7-6-8-10-21/h11-14,17-18,21H,4-10,15-16H2,1-3H3,(H,27,29)(H,28,30)

Standard InChI Key:  MJWCTZOPPOKAEA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    2.8151    0.0962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3862    0.1057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8206    0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421    1.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    2.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1115    1.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0
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  8  9  2  0
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 34 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA520421

   Butyl 3-(4-(cyclohexylcarbamoyl)phenyl)-5-isobutylthiophen-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: 520.72

Molecular Weight (Monoisotopic): 520.2066

AlogP: 5.89

#Rotatable Bonds: 10

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: 6.80

CX LogD: 5.86

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: -0.63

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