Methyl ((4-(4-((2-(tert-butyl)-1H-imidazol-1-yl)methyl)phenyl)-2-propylthiazol-5-yl)sulfonyl)carbamate

ID: ALA5192639

PubChem CID: 166492455

Max Phase: Preclinical

Molecular Formula: C22H28N4O4S2

Molecular Weight: 476.62

Names and Identifiers

Canonical SMILES:  CCCc1nc(-c2ccc(Cn3ccnc3C(C)(C)C)cc2)c(S(=O)(=O)NC(=O)OC)s1

Standard InChI:  InChI=1S/C22H28N4O4S2/c1-6-7-17-24-18(19(31-17)32(28,29)25-21(27)30-5)16-10-8-15(9-11-16)14-26-13-12-23-20(26)22(2,3)4/h8-13H,6-7,14H2,1-5H3,(H,25,27)

Standard InChI Key:  SHCZNRIAHSPXEX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -0.8351    3.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9974    2.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3081    2.0256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0227    1.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0138   -1.3321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168   -1.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0426   -2.4690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274   -2.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410   -1.4169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407   -2.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2256   -2.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101   -2.9565    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352   -2.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902   -2.1718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9202   -3.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7407   -3.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2256   -4.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  1  0
  2  4  1  0
  5  2  1  0
  5  6  2  0
  6  7  1  0
  8  7  2  0
  5  9  1  0
  8  9  1  0
 10  9  1  0
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 12 11  1  0
 13 12  2  0
 14 13  1  0
 15 14  2  0
 11 16  2  0
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 23 24  2  0
 23 25  1  0
 25 26  1  0
 18 27  1  0
 27 28  1  0
 29 17  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5192639

   ---

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: 476.62

Molecular Weight (Monoisotopic): 476.1552

AlogP: 4.35

#Rotatable Bonds: 7

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: 6.67

CX LogP: 3.62

CX LogD: 4.06

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.54

Np Likeness Score: -1.19

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