3-(4-Methoxyphenyl)benzothieno[2,3-c]pyran-1-one

ID: ALA562213

Chembl Id: CHEMBL562213

PubChem CID: 42632132

Max Phase: Preclinical

Molecular Formula: C18H12O3S

Molecular Weight: 308.36

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc3c(sc4ccccc43)c(=O)o2)cc1

Standard InChI:  InChI=1S/C18H12O3S/c1-20-12-8-6-11(7-9-12)15-10-14-13-4-2-3-5-16(13)22-17(14)18(19)21-15/h2-10H,1H3

Standard InChI Key:  HJCRLHJYMCNHKY-UHFFFAOYSA-N

Alternative Forms

Associated Targets(Human)

MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NCI-H460 (60772 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CNS cell (47 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 308.36Molecular Weight (Monoisotopic): 308.0507AlogP: 4.68#Rotatable Bonds: 2
Polar Surface Area: 39.44Molecular Species: NEUTRALHBA: 4HBD:
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 4.20CX LogD: 4.20
Aromatic Rings: 4Heavy Atoms: 22QED Weighted: 0.54Np Likeness Score: -0.42

References

1. Queiroz MJ, Calhelha RC, Vale-Silva LA, Pinto E, São-José Nascimento M..  (2009)  Synthesis of novel 3-(aryl)benzothieno[2,3-c]pyran-1-ones from Sonogashira products and intramolecular cyclization: Antitumoral activity evaluation.,  44  (5): [PMID:19070942] [10.1016/j.ejmech.2008.11.002]

Source