Methyl ((4-(4-((2-cyclopropyl-1H-imidazol-1-yl)methyl)phenyl)-2-isobutylthiazol-5-yl)sulfonyl)carbamate

ID: ALA5198482

PubChem CID: 166492461

Max Phase: Preclinical

Molecular Formula: C22H26N4O4S2

Molecular Weight: 474.61

Names and Identifiers

Canonical SMILES:  COC(=O)NS(=O)(=O)c1sc(CC(C)C)nc1-c1ccc(Cn2ccnc2C2CC2)cc1

Standard InChI:  InChI=1S/C22H26N4O4S2/c1-14(2)12-18-24-19(21(31-18)32(28,29)25-22(27)30-3)16-6-4-15(5-7-16)13-26-11-10-23-20(26)17-8-9-17/h4-7,10-11,14,17H,8-9,12-13H2,1-3H3,(H,25,27)

Standard InChI Key:  CELPYMNIHDSYFN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -0.0200    3.4360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1519    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8980    0.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932   -0.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6054   -0.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2474   -1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8310   -2.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0057   -2.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2653   -1.7666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4869   -3.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469   -3.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3260   -4.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6281   -4.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222   -0.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3270    0.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095    3.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6236    4.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065    4.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  3  4  2  0
  1  5  1  0
  4  5  1  0
  6  5  1  0
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  9  8  2  0
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 25 26  1  0
 25 27  1  0
 28 10  2  0
  7 29  2  0
 29 28  1  0
 30  1  1  0
 30 31  1  0
 30 32  1  0
 31 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5198482

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 474.61

Molecular Weight (Monoisotopic): 474.1395

AlogP: 4.18

#Rotatable Bonds: 8

Polar Surface Area: 103.18

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.57

CX Basic pKa: 6.74

CX LogP: 2.85

CX LogD: 3.32

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.53

Np Likeness Score: -1.06

References

1. Gopalan G, Palo-Nieto C, Petersen NN, Hallberg M, Larhed M..  (2022)  Angiotensin II AT2 receptor ligands with phenylthiazole scaffolds.,  65  [PMID:35550979] [10.1016/j.bmc.2022.116790]

Source

Source(1):

• Scientific Literature