Butyl ((4-(4-((2-ethyl-5,7-dimethyl-3H-imidazo[4,5-b]pyridin-3-yl)methyl)phenyl)-2-propylthiazol-5-yl)sulfonyl)carbamate

ID: ALA5205969

PubChem CID: 168295859

Max Phase: Preclinical

Molecular Formula: C28H35N5O4S2

Molecular Weight: 569.75

Names and Identifiers

Canonical SMILES:  CCCCOC(=O)NS(=O)(=O)c1sc(CCC)nc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1

Standard InChI:  InChI=1S/C28H35N5O4S2/c1-6-9-15-37-28(34)32-39(35,36)27-25(31-23(38-27)10-7-2)21-13-11-20(12-14-21)17-33-22(8-3)30-24-18(4)16-19(5)29-26(24)33/h11-14,16H,6-10,15,17H2,1-5H3,(H,32,34)

Standard InChI Key:  YZGLJVNHUUQDKJ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5205969

   ---

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: 569.75

Molecular Weight (Monoisotopic): 569.2130

AlogP: 5.95

#Rotatable Bonds: 11

Polar Surface Area: 116.07

Molecular Species: ACID

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.60

CX Basic pKa: 3.42

CX LogP: 6.29

CX LogD: 5.55

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.22

Np Likeness Score: -1.34

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