4-(((2-Hydroxyquinolin-3-yl)methylene)amino)-6-(thiophen-2-ylmethyl)-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one

ID: ALA4876293

PubChem CID: 164627974

Max Phase: Preclinical

Molecular Formula: C18H13N5O2S2

Molecular Weight: 395.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1c(Cc2cccs2)n[nH]c(=S)n1/N=C/c1cc2ccccc2nc1O

Standard InChI:  InChI=1S/C18H13N5O2S2/c24-16-12(8-11-4-1-2-6-14(11)20-16)10-19-23-17(25)15(21-22-18(23)26)9-13-5-3-7-27-13/h1-8,10H,9H2,(H,20,24)(H,22,26)/b19-10+

Standard InChI Key:  HNZHBWHAUZPJJG-VXLYETTFSA-N

Molfile:  

 
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   36.0696  -28.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   38.1859  -27.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9527  -29.2950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.9341  -27.9662    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   39.0693  -26.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2704  -26.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4876293

   ---

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: 395.47

Molecular Weight (Monoisotopic): 395.0511

AlogP: 3.09

#Rotatable Bonds: 4

Polar Surface Area: 96.16

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.36

CX Basic pKa: 1.23

CX LogP: 4.36

CX LogD: 4.09

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.41

Np Likeness Score: -1.92

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