4-[[1-(7-methoxy-2-oxo-chromen-3-yl)triazol-4-yl]methoxy]-2-(2-pyridyl)thiazole-5-carboxamide

ID: ALA5220158

PubChem CID: 168299315

Max Phase: Preclinical

Molecular Formula: C22H16N6O5S

Molecular Weight: 476.47

Names and Identifiers

Canonical SMILES:  COc1ccc2cc(-n3cc(COc4nc(-c5ccccn5)sc4C(N)=O)nn3)c(=O)oc2c1

Standard InChI:  InChI=1S/C22H16N6O5S/c1-31-14-6-5-12-8-16(22(30)33-17(12)9-14)28-10-13(26-27-28)11-32-20-18(19(23)29)34-21(25-20)15-4-2-3-7-24-15/h2-10H,11H2,1H3,(H2,23,29)

Standard InChI Key:  BBEMZDCANZHGAH-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5220158

   ---

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: 476.47

Molecular Weight (Monoisotopic): 476.0903

AlogP: 2.58

#Rotatable Bonds: 7

Polar Surface Area: 148.25

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.31

CX Basic pKa: 0.29

CX LogP: 2.46

CX LogD: 2.46

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.35

Np Likeness Score: -1.38

References

1. Sharma A, Agrahari AK, Rajkhowa S, Tiwari VK..  (2022)  Emerging impact of triazoles as anti-tubercular agent.,  238  [PMID:35597009] [10.1016/j.ejmech.2022.114454]

Source

Source(1):

• Scientific Literature