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

ID: ALA481294

PubChem CID: 44567819

Max Phase: Preclinical

Molecular Formula: C26H36N2O5S

Molecular Weight: 488.65

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H36N2O5S/c1-6-9-16-33-26(30)27-34(31,32)24-15-10-20(17-19(4)5)18-23(24)21-11-13-22(14-12-21)25(29)28(7-2)8-3/h10-15,18-19H,6-9,16-17H2,1-5H3,(H,27,30)

Standard InChI Key:  MYHRFHSHVSCQGV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    2.3967   -2.7502    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1087   -2.3375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058   -3.4665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5390   -2.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5422   -3.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447   -4.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2605   -5.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9615   -4.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6801   -3.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9813    0.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985    0.9587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696    0.9682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4696   -4.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708   -5.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1859   -5.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431   -5.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    0.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7039    1.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    2.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1274    0.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 20  1  0
 14 15  2  0
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 20 21  2  0
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  9 10  1  0
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  2  5  2  0
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  3  6  1  0
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  6  7  1  0
 25 31  1  0
  6  8  2  0
 25 32  1  0
 18 19  2  0
 32 33  1  0
 19 14  1  0
 31 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA481294

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

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: 488.65

Molecular Weight (Monoisotopic): 488.2345

AlogP: 5.25

#Rotatable Bonds: 11

Polar Surface Area: 92.78

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.93

CX Basic pKa: ┄

CX LogP: 5.86

CX LogD: 4.92

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.44

Np Likeness Score: -0.82

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