(Z)-3-(2-(naphthalen-1-yl)-2-oxoethylidene)-2-oxo-1,2,3,4-tetrahydroquinoxaline-6-carbonitrile

ID: ALA4795574

PubChem CID: 162674227

Max Phase: Preclinical

Molecular Formula: C21H13N3O2

Molecular Weight: 339.35

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  N#Cc1ccc2c(c1)N/C(=C\C(=O)c1cccc3ccccc13)C(=O)N2

Standard InChI:  InChI=1S/C21H13N3O2/c22-12-13-8-9-17-18(10-13)23-19(21(26)24-17)11-20(25)16-7-3-5-14-4-1-2-6-15(14)16/h1-11,23H,(H,24,26)/b19-11-

Standard InChI Key:  LLVGRQUDHSCNNV-ODLFYWEKSA-N

Molfile:  

 
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    7.8543   -6.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5608   -8.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9604   -6.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6691   -6.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6691   -7.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1454   -7.9266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8599   -5.0601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6066   -6.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -7.1039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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M  END

Alternative Forms

  1. Parent:

    ALA4795574

    ---

Associated Targets(Human)

MAPK8 Tchem c-Jun N-terminal kinase 1 (5038 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MAPK10 Tchem c-Jun N-terminal kinase 3 (3396 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MAPK9 Tchem c-Jun N-terminal kinase 2 (4655 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DDR2 Tchem Discoidin domain-containing receptor 2 (2199 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DDR1 Tchem Epithelial discoidin domain-containing receptor 1 (1050 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 339.35Molecular Weight (Monoisotopic): 339.1008AlogP: 3.84#Rotatable Bonds: 2
Polar Surface Area: 81.99Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 10.72CX Basic pKa: CX LogP: 2.94CX LogD: 2.94
Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.55Np Likeness Score: -0.88

References

1. Dou X,Huang H,Jiang L,Zhu G,Jin H,Jiao N,Zhang L,Liu Z,Zhang L.  (2020)  Rational modification, synthesis and biological evaluation of 3,4-dihydroquinoxalin-2(1H)-one derivatives as potent and selective c-Jun N-terminal kinase 3 (JNK3) inhibitors.,  201  [PMID:32603981] [10.1016/j.ejmech.2020.112445]
2. Jiang X, Wu K, Bai R, Zhang P, Zhang Y..  (2022)  Functionalized quinoxalinones as privileged structures with broad-ranging pharmacological activities.,  229  [PMID:34998058] [10.1016/j.ejmech.2021.114085]

Source