3-(4-ethoxyphenyl)-2-(4-(tetrazolo[1,5-a]quinolin-4-ylmethoxy)phenyl)thiazolidin-4-one

ID: ALA4861809

PubChem CID: 129832256

Max Phase: Preclinical

Molecular Formula: C27H23N5O3S

Molecular Weight: 497.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1ccc(N2C(=O)CSC2c2ccc(OCc3cc4ccccc4n4nnnc34)cc2)cc1

Standard InChI:  InChI=1S/C27H23N5O3S/c1-2-34-22-13-9-21(10-14-22)31-25(33)17-36-27(31)18-7-11-23(12-8-18)35-16-20-15-19-5-3-4-6-24(19)32-26(20)28-29-30-32/h3-15,27H,2,16-17H2,1H3

Standard InChI Key:  LEJMODKYXBEVMZ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4861809

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 497.58

Molecular Weight (Monoisotopic): 497.1522

AlogP: 5.03

#Rotatable Bonds: 7

Polar Surface Area: 81.85

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.79

CX LogD: 4.79

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: -1.47

References

1. Trotsko N..  (2021)  Antitubercular properties of thiazolidin-4-ones - A review.,  215  [PMID:33588179] [10.1016/j.ejmech.2021.113266]

Source

Source(1):

• Scientific Literature