(3-((4-(4,5-dihydrooxazol-2-yl)phenylthio)methyl)phenyl)(5-methylthiophen-2-yl)methanone

ID: ALA4525235

PubChem CID: 155538794

Max Phase: Preclinical

Molecular Formula: C22H19NO2S2

Molecular Weight: 393.53

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)c2cccc(CSc3ccc(C4=NCCO4)cc3)c2)s1

Standard InChI:  InChI=1S/C22H19NO2S2/c1-15-5-10-20(27-15)21(24)18-4-2-3-16(13-18)14-26-19-8-6-17(7-9-19)22-23-11-12-25-22/h2-10,13H,11-12,14H2,1H3

Standard InChI Key:  PISXYWUAVKNTPZ-UHFFFAOYSA-N

Molfile:  

 
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   34.7082  -13.8639    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:

    ALA4525235

    ---

Associated Targets(non-human)

Poliovirus 3 (200 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Poliovirus 2 (222 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Poliovirus 1 (1274 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

Biocomponents

Calculated Properties

Molecular Weight: 393.53Molecular Weight (Monoisotopic): 393.0857AlogP: 5.36#Rotatable Bonds: 6
Polar Surface Area: 38.66Molecular Species: NEUTRALHBA: 5HBD:
#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 3.76CX LogP: 6.08CX LogD: 6.08
Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.42Np Likeness Score: -1.34

References

1. Madia VN, Messore A, Pescatori L, Saccoliti F, Tudino V, De Leo A, Scipione L, Fiore L, Rhoden E, Manetti F, Oberste MS, Di Santo R, Costi R..  (2019)  In Vitro Antiviral Activity of New Oxazoline Derivatives as Potent Poliovirus Inhibitors.,  62  (2): [PMID:30512950] [10.1021/acs.jmedchem.8b01482]

Source