4-(((2-Chloro-8-methylquinolin-3-yl)methylene)amino)-3-thioxo-6-(3,4,5-trimethoxybenzyl)-3,4-dihydro-1,2,4-triazin-5(2H)-one

ID: ALA4876637

PubChem CID: 164627037

Max Phase: Preclinical

Molecular Formula: C24H22ClN5O4S

Molecular Weight: 511.99

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(Cc2n[nH]c(=S)n(/N=C/c3cc4cccc(C)c4nc3Cl)c2=O)cc(OC)c1OC

Standard InChI:  InChI=1S/C24H22ClN5O4S/c1-13-6-5-7-15-11-16(22(25)27-20(13)15)12-26-30-23(31)17(28-29-24(30)35)8-14-9-18(32-2)21(34-4)19(10-14)33-3/h5-7,9-12H,8H2,1-4H3,(H,29,35)/b26-12+

Standard InChI Key:  IGMIAAAJLONULO-RPPGKUMJSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4876637

   ---

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: 511.99

Molecular Weight (Monoisotopic): 511.1081

AlogP: 4.31

#Rotatable Bonds: 7

Polar Surface Area: 103.62

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.36

CX Basic pKa: 0.03

CX LogP: 5.02

CX LogD: 4.75

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.22

Np Likeness Score: -1.14

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