4-(((2-Hydroxy-7-methoxyquinolin-3-yl)methylene)amino)-3-thioxo-6-(3,4,5-trimethoxybenzyl)-3,4-dihydro-1,2,4-triazin-5(2H)-one

ID: ALA4869763

PubChem CID: 164622396

Max Phase: Preclinical

Molecular Formula: C24H23N5O6S

Molecular Weight: 509.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2cc(/C=N/n3c(=S)[nH]nc(Cc4cc(OC)c(OC)c(OC)c4)c3=O)c(O)nc2c1

Standard InChI:  InChI=1S/C24H23N5O6S/c1-32-16-6-5-14-10-15(22(30)26-17(14)11-16)12-25-29-23(31)18(27-28-24(29)36)7-13-8-19(33-2)21(35-4)20(9-13)34-3/h5-6,8-12H,7H2,1-4H3,(H,26,30)(H,28,36)/b25-12+

Standard InChI Key:  YRXUTRCJAKQRSC-BRJLIKDPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4869763

   ---

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: 509.54

Molecular Weight (Monoisotopic): 509.1369

AlogP: 3.06

#Rotatable Bonds: 8

Polar Surface Area: 133.08

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.36

CX Basic pKa: 1.60

CX LogP: 3.82

CX LogD: 3.55

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.27

Np Likeness Score: -0.86

References

1. Ghanim AM, Rezq S, Ibrahim TS, Romero DG, Kothayer H..  (2021)  Novel 1,2,4-triazine-quinoline hybrids: The privileged scaffolds as potent multi-target inhibitors of LPS-induced inflammatory response via dual COX-2 and 15-LOX inhibition.,  219  [PMID:33892270] [10.1016/j.ejmech.2021.113457]

Source

Source(1):

• Scientific Literature