Butyl ((2-isobutyl-4-(4-((2-(thiazol-2-yl)-1H-imidazol-1-yl)methyl)phenyl)thiazol-5-yl)sulfonyl)carbamate

ID: ALA5205556

PubChem CID: 166492420

Max Phase: Preclinical

Molecular Formula: C25H29N5O4S3

Molecular Weight: 559.74

Names and Identifiers

Canonical SMILES:  CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)nc1-c1ccc(Cn2ccnc2-c2nccs2)cc1

Standard InChI:  InChI=1S/C25H29N5O4S3/c1-4-5-13-34-25(31)29-37(32,33)24-21(28-20(36-24)15-17(2)3)19-8-6-18(7-9-19)16-30-12-10-26-22(30)23-27-11-14-35-23/h6-12,14,17H,4-5,13,15-16H2,1-3H3,(H,29,31)

Standard InChI Key:  IJDOIUGFGPUWNK-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5205556

   ---

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: 559.74

Molecular Weight (Monoisotopic): 559.1382

AlogP: 5.59

#Rotatable Bonds: 11

Polar Surface Area: 116.07

Molecular Species: ACID

HBA: 10

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.73

CX Basic pKa: 4.06

CX LogP: 5.35

CX LogD: 4.88

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.24

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