Ethyl ((3-(3-(2-(2-(tert-butyl)-1H-imidazol-1-yl)acetyl)phenyl)-5-isobutylthiophen-2-yl)sulfonyl)carbamate

ID: ALA4779945

PubChem CID: 162663467

Max Phase: Preclinical

Molecular Formula: C26H33N3O5S2

Molecular Weight: 531.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(C(=O)Cn2ccnc2C(C)(C)C)c1

Standard InChI:  InChI=1S/C26H33N3O5S2/c1-7-34-25(31)28-36(32,33)23-21(15-20(35-23)13-17(2)3)18-9-8-10-19(14-18)22(30)16-29-12-11-27-24(29)26(4,5)6/h8-12,14-15,17H,7,13,16H2,1-6H3,(H,28,31)

Standard InChI Key:  IJAQKLZXRPAQPR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    8.8199   -5.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6084   -6.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1129   -3.9312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3304   -4.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0123   -5.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4779945

   ---

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: 531.70

Molecular Weight (Monoisotopic): 531.1862

AlogP: 5.43

#Rotatable Bonds: 9

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: 6.92

CX LogP: 4.66

CX LogD: 5.17

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.37

Np Likeness Score: -0.96

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