butyl N-({2-[4-(diethylcarbamoyl)phenyl]-5-(2-methylpropyl)benzene}sulfonyl)carbamate

ID: ALA511490

PubChem CID: 44567849

Max Phase: Preclinical

Molecular Formula: C26H36N2O5S

Molecular Weight: 488.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCOC(=O)NS(=O)(=O)c1cc(CC(C)C)ccc1-c1ccc(C(=O)N(CC)CC)cc1

Standard InChI:  InChI=1S/C26H36N2O5S/c1-6-9-16-33-26(30)27-34(31,32)24-18-20(17-19(4)5)10-15-23(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:  ZTTAJAGIRDBSCK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    2.1133   -3.7168    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8253   -3.3042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5225   -4.4331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4206    0.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378    1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8441   -0.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784   -6.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA511490

   butyl N-({2-[4-(diethylcarbamoyl)phenyl]-5-(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: 2.92

CX Basic pKa: ┄

CX LogP: 5.86

CX LogD: 4.92

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.44

Np Likeness Score: -0.83

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