Butyl ((4-(4-((2-isopropyl-1H-imidazol-1-yl)methyl)phenyl)-2-propylthiazol-5-yl)sulfonyl)carbamate

ID: ALA5193845

PubChem CID: 166492441

Max Phase: Preclinical

Molecular Formula: C24H32N4O4S2

Molecular Weight: 504.68

Names and Identifiers

Canonical SMILES:  CCCCOC(=O)NS(=O)(=O)c1sc(CCC)nc1-c1ccc(Cn2ccnc2C(C)C)cc1

Standard InChI:  InChI=1S/C24H32N4O4S2/c1-5-7-15-32-24(29)27-34(30,31)23-21(26-20(33-23)8-6-2)19-11-9-18(10-12-19)16-28-14-13-25-22(28)17(3)4/h9-14,17H,5-8,15-16H2,1-4H3,(H,27,29)

Standard InChI Key:  UNDGXWYNAHMYMG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 33 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5193845

   ---

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: 504.68

Molecular Weight (Monoisotopic): 504.1865

AlogP: 5.35

#Rotatable Bonds: 11

Polar Surface Area: 103.18

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.56

CX Basic pKa: 6.79

CX LogP: 4.32

CX LogD: 4.81

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.35

Np Likeness Score: -1.21

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