5-(4-methoxybenzylidene)-2-phenyl-3-(pyridin-3-yl)-1,2-dihydro-1,2,4-triazin-6(5H)-one

ID: ALA4865603

PubChem CID: 155809809

Max Phase: Preclinical

Molecular Formula: C22H18N4O2

Molecular Weight: 370.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C2\N=C(c3cccnc3)N(c3ccccc3)NC2=O)cc1

Standard InChI:  InChI=1S/C22H18N4O2/c1-28-19-11-9-16(10-12-19)14-20-22(27)25-26(18-7-3-2-4-8-18)21(24-20)17-6-5-13-23-15-17/h2-15H,1H3,(H,25,27)/b20-14-

Standard InChI Key:  BNAKUNINWOCARC-ZHZULCJRSA-N

Molfile:  

 
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   29.5029   -4.3832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.5029   -3.5583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7909   -3.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7909   -2.3166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.5113   -4.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   29.5058   -6.8482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.5026   -6.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2123   -5.6218    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:

   

   ALA4865603

   ---

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: 370.41

Molecular Weight (Monoisotopic): 370.1430

AlogP: 3.43

#Rotatable Bonds: 4

Polar Surface Area: 66.82

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.40

CX Basic pKa: 3.04

CX LogP: 2.77

CX LogD: 2.02

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.71

Np Likeness Score: -0.97

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