[2-oxo-3-(2-phenylethyl)-1,3-benzoxazol-4-yl]-2-methylbenzenesulfonate

ID: ALA4790748

PubChem CID: 162671744

Max Phase: Preclinical

Molecular Formula: C22H19NO5S

Molecular Weight: 409.46

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccccc1S(=O)(=O)Oc1cccc2oc(=O)n(CCc3ccccc3)c12

Standard InChI:  InChI=1S/C22H19NO5S/c1-16-8-5-6-13-20(16)29(25,26)28-19-12-7-11-18-21(19)23(22(24)27-18)15-14-17-9-3-2-4-10-17/h2-13H,14-15H2,1H3

Standard InChI Key:  HLMWLMYFYJULIT-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4790748

    ---

Associated Targets(non-human)

Nos2 Nitric oxide synthase, inducible (3573 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RAW264.7 (28094 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: 409.46Molecular Weight (Monoisotopic): 409.0984AlogP: 3.91#Rotatable Bonds: 6
Polar Surface Area: 78.51Molecular Species: NEUTRALHBA: 6HBD:
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 4.94CX LogD: 4.94
Aromatic Rings: 4Heavy Atoms: 29QED Weighted: 0.45Np Likeness Score: -1.07

References

1. Tang L,Gao XH,Zhao B,Luo JR,Shi XY,Ge R,Ban SR,Li QS.  (2020)  Design and synthesis of new disubstituted benzoxazolone derivatives that act as iNOS inhibitors with potent anti-inflammatory activity against LPS-induced acute lung injury (ALI).,  28  (21.0): [PMID:33065432] [10.1016/j.bmc.2020.115733]

Source