Butyl ((5-isobutyl-3-(3-(2-(2-propyl-1H-imidazol-1-yl)acetyl)phenyl)thiophen-2-yl)sulfonyl)carbamate

ID: ALA4751226

PubChem CID: 162651258

Max Phase: Preclinical

Molecular Formula: C27H35N3O5S2

Molecular Weight: 545.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(C(=O)Cn2ccnc2CCC)c1

Standard InChI:  InChI=1S/C27H35N3O5S2/c1-5-7-14-35-27(32)29-37(33,34)26-23(17-22(36-26)15-19(3)4)20-10-8-11-21(16-20)24(31)18-30-13-12-28-25(30)9-6-2/h8,10-13,16-17,19H,5-7,9,14-15,18H2,1-4H3,(H,29,32)

Standard InChI Key:  DHXPFUJNPGJGMK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 35 36  1  0
 36 37  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4751226

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 545.73

Molecular Weight (Monoisotopic): 545.2018

AlogP: 5.86

#Rotatable Bonds: 13

Polar Surface Area: 107.36

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.61

CX Basic pKa: 7.14

CX LogP: 4.87

CX LogD: 5.42

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.21

Np Likeness Score: -0.93

References

1. Wannberg J,Gising J,Lindman J,Salander J,Gutiérrez-de-Terán H,Ablahad H,Hamid S,Grönbladh A,Spizzo I,Gaspari TA,Widdop RE,Hallberg A,Backlund M,Leśniak A,Hallberg M,Larhed M.  (2021)  N-(Methyloxycarbonyl)thiophene sulfonamides as high affinity AT2 receptor ligands.,  29  [PMID:33309749] [10.1016/j.bmc.2020.115859]

Source

Source(1):

• Scientific Literature