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

ID: ALA481664

PubChem CID: 44567850

Max Phase: Preclinical

Molecular Formula: C29H34N2O5S

Molecular Weight: 522.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCOC(=O)NS(=O)(=O)c1ccc(Cc2ccccc2)cc1-c1ccc(C(=O)N(CC)CC)cc1

Standard InChI:  InChI=1S/C29H34N2O5S/c1-4-7-19-36-29(33)30-37(34,35)27-18-13-23(20-22-11-9-8-10-12-22)21-26(27)24-14-16-25(17-15-24)28(32)31(5-2)6-3/h8-18,21H,4-7,19-20H2,1-3H3,(H,30,33)

Standard InChI Key:  MGJMQSQHIIDSGP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA481664

   butyl N-({4-benzyl-2-[4-(diethylcarbamoyl)phenyl]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: 522.67

Molecular Weight (Monoisotopic): 522.2188

AlogP: 5.64

#Rotatable Bonds: 11

Polar Surface Area: 92.78

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.93

CX Basic pKa: ┄

CX LogP: 6.26

CX LogD: 5.32

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.33

Np Likeness Score: -0.81

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