3-(4-Hydroxy-2-oxabutyl)-10-methyl-1,3-diaza-2-oxophenoxazine

ID: ALA4875977

PubChem CID: 164626347

Max Phase: Preclinical

Molecular Formula: C14H15N3O4

Molecular Weight: 289.29

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CN1c2ccccc2Oc2cn(COCCO)c(=O)nc21

Standard InChI:  InChI=1S/C14H15N3O4/c1-16-10-4-2-3-5-11(10)21-12-8-17(9-20-7-6-18)14(19)15-13(12)16/h2-5,8,18H,6-7,9H2,1H3

Standard InChI Key:  VPOXYWSXAUHASM-UHFFFAOYSA-N

Molfile:  

 
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    0.6381  -26.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644  -26.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501  -25.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0672  -26.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3506  -27.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3507  -28.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840  -27.3294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7823  -28.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650  -28.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0673  -29.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853  -29.8149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026  -29.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019  -28.5668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167  -29.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7865  -30.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5005  -31.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2133  -30.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9273  -31.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6401  -30.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4968  -26.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  5  3  1  0
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  5  8  1  0
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  7 10  1  0
  9  8  1  0
  9 10  1  0
  9 14  2  0
 10 11  2  0
 11 12  1  0
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 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  8 21  1  0
M  END

Alternative Forms

  1. Parent:

    ALA4875977

    ---

Associated Targets(Human)

HEL (6614 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HEp-2 (3859 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Human alphaherpesvirus 3 (4092 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Human betaherpesvirus 5 (5122 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Tick-borne encephalitis virus (132 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Powassan virus (15 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Omsk hemorrhagic fever virus (8 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Chikungunya virus (1339 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Vero (26788 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Respiratory syncytial virus (3434 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Influenza A virus (11224 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDCK (10148 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SARS-CoV-2 (38078 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: 289.29Molecular Weight (Monoisotopic): 289.1063AlogP: 1.08#Rotatable Bonds: 4
Polar Surface Area: 76.82Molecular Species: NEUTRALHBA: 7HBD: 1
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 0.30CX LogD: 0.30
Aromatic Rings: 2Heavy Atoms: 21QED Weighted: 0.85Np Likeness Score: -0.47

References

1. Kozlovskaya LI, Volok VP, Shtro AA, Nikolaeva YV, Chistov AA, Matyugina ES, Belyaev ES, Jegorov AV, Snoeck R, Korshun VA, Andrei G, Osolodkin DI, Ishmukhametov AA, Aralov AV..  (2021)  Phenoxazine nucleoside derivatives with a multiple activity against RNA and DNA viruses.,  220  [PMID:33894564] [10.1016/j.ejmech.2021.113467]

Source