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

ID: ALA4872636

PubChem CID: 164623533

Max Phase: Preclinical

Molecular Formula: C24H23N5O5S

Molecular Weight: 493.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(Cc2n[nH]c(=S)n(/N=C/c3cc4cc(C)ccc4nc3O)c2=O)cc(OC)c1OC

Standard InChI:  InChI=1S/C24H23N5O5S/c1-13-5-6-17-15(7-13)11-16(22(30)26-17)12-25-29-23(31)18(27-28-24(29)35)8-14-9-19(32-2)21(34-4)20(10-14)33-3/h5-7,9-12H,8H2,1-4H3,(H,26,30)(H,28,35)/b25-12+

Standard InChI Key:  JAGXAWLKMJLULX-BRJLIKDPSA-N

Molfile:  

 
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  1 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4872636

   ---

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: 493.55

Molecular Weight (Monoisotopic): 493.1420

AlogP: 3.36

#Rotatable Bonds: 7

Polar Surface Area: 123.85

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.36

CX Basic pKa: 1.40

CX LogP: 4.49

CX LogD: 4.22

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.30

Np Likeness Score: -0.94

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