Methyl 3-[(2-fluorophenyl)ethynyl]benzo[b]thiophene-2-carboxylate

ID: ALA554282

Chembl Id: CHEMBL554282

PubChem CID: 42632239

Max Phase: Preclinical

Molecular Formula: C18H11FO2S

Molecular Weight: 310.35

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COC(=O)c1sc2ccccc2c1C#Cc1ccccc1F

Standard InChI:  InChI=1S/C18H11FO2S/c1-21-18(20)17-14(13-7-3-5-9-16(13)22-17)11-10-12-6-2-4-8-15(12)19/h2-9H,1H3

Standard InChI Key:  QVOOSCYTMNEIAL-UHFFFAOYSA-N

Associated Targets(Human)

NCI-H460 (60772 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CNS cell (47 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 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: 310.35Molecular Weight (Monoisotopic): 310.0464AlogP: 4.23#Rotatable Bonds: 1
Polar Surface Area: 26.30Molecular Species: HBA: 3HBD:
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 5.25CX LogD: 5.25
Aromatic Rings: 3Heavy Atoms: 22QED Weighted: 0.50Np Likeness Score: -1.33

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