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

ID: ALA4797684

PubChem CID: 162675267

Max Phase: Preclinical

Molecular Formula: C25H31N3O4S2

Molecular Weight: 501.67

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H31N3O4S2/c1-16(2)12-20-14-21(23(33-20)34(31,32)27-17(3)29)18-8-7-9-19(13-18)22(30)15-28-11-10-26-24(28)25(4,5)6/h7-11,13-14,16H,12,15H2,1-6H3,(H,27,29)

Standard InChI Key:  RPFFZVRMGMREEU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    7.0576   -4.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0901   -9.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0253   -8.2186    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0317   -2.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3506   -2.6930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681   -3.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4336   -6.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5855   -7.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7300   -6.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0528   -3.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6499   -4.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2500   -3.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8669  -10.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
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  2 33  1  0
  9 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4797684

   ---

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: 501.67

Molecular Weight (Monoisotopic): 501.1756

AlogP: 4.82

#Rotatable Bonds: 8

Polar Surface Area: 98.13

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.74

CX Basic pKa: 6.94

CX LogP: 4.15

CX LogD: 4.26

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.45

Np Likeness Score: -1.00

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