Methyl ((2-isobutyl-4-(4-(oxazol-2-ylmethyl)phenyl)thiazol-5-yl)sulfonyl)carbamate

ID: ALA5192182

PubChem CID: 168288298

Max Phase: Preclinical

Molecular Formula: C19H21N3O5S2

Molecular Weight: 435.53

Names and Identifiers

Canonical SMILES:  COC(=O)NS(=O)(=O)c1sc(CC(C)C)nc1-c1ccc(Cc2ncco2)cc1

Standard InChI:  InChI=1S/C19H21N3O5S2/c1-12(2)10-16-21-17(18(28-16)29(24,25)22-19(23)26-3)14-6-4-13(5-7-14)11-15-20-8-9-27-15/h4-9,12H,10-11H2,1-3H3,(H,22,23)

Standard InChI Key:  OYBQJPILNVHMDI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    2.6282   -1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6282   -4.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5192182

   ---

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: 435.53

Molecular Weight (Monoisotopic): 435.0923

AlogP: 3.63

#Rotatable Bonds: 7

Polar Surface Area: 111.39

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: 1.04

CX LogP: 3.50

CX LogD: 2.56

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.60

Np Likeness Score: -0.88

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