4-(Benzo[c][1,2,5]thiadiazol-5-ylmethoxy)-3-methylbenzofuran-2-carboxylic acid

ID: ALA2296899

Chembl Id: CHEMBL2296899

PubChem CID: 76324075

Max Phase: Preclinical

Molecular Formula: C17H12N2O4S

Molecular Weight: 340.36

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1c(C(=O)O)oc2cccc(OCc3ccc4nsnc4c3)c12

Standard InChI:  InChI=1S/C17H12N2O4S/c1-9-15-13(3-2-4-14(15)23-16(9)17(20)21)22-8-10-5-6-11-12(7-10)19-24-18-11/h2-7H,8H2,1H3,(H,20,21)

Standard InChI Key:  CZCPERJVDUPGST-UHFFFAOYSA-N

Associated Targets(non-human)

Ednrb Endothelin receptor ET-B (454 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Ednra Endothelin receptor ET-A (1158 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: 340.36Molecular Weight (Monoisotopic): 340.0518AlogP: 4.02#Rotatable Bonds: 4
Polar Surface Area: 85.45Molecular Species: ACIDHBA: 6HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 2.97CX Basic pKa: CX LogP: 3.93CX LogD: 0.46
Aromatic Rings: 4Heavy Atoms: 24QED Weighted: 0.60Np Likeness Score: -0.95

References

1. Cai J, Chen J, Cao M, Wang P, Feng C, Ji M.  (2013)  Design, synthesis, and biological evaluation of benzofuran derivatives as ET receptor antagonists,  22  (11): [10.1007/s00044-013-0542-3]

Source