3-(4-Fluorophenyl)-7-methoxybenzothieno[2,3-c]pyran-1-one

ID: ALA559426

Chembl Id: CHEMBL559426

PubChem CID: 42632136

Max Phase: Preclinical

Molecular Formula: C18H11FO3S

Molecular Weight: 326.35

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)sc1c(=O)oc(-c3ccc(F)cc3)cc12

Standard InChI:  InChI=1S/C18H11FO3S/c1-21-12-6-7-13-14-9-15(10-2-4-11(19)5-3-10)22-18(20)17(14)23-16(13)8-12/h2-9H,1H3

Standard InChI Key:  ZSTSFWBZDZTNRT-UHFFFAOYSA-N

Associated Targets(Human)

NCI-H460 (60772 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 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: 326.35Molecular Weight (Monoisotopic): 326.0413AlogP: 4.82#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: 4.34CX LogD: 4.34
Aromatic Rings: 4Heavy Atoms: 23QED Weighted: 0.53Np Likeness Score: -0.67

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