N-(3,5-dimethoxybenzyl)-3-methoxybenzo[b]thiophene-2-carboxamide

ID: ALA5266845

Max Phase: Preclinical

Molecular Formula: C19H19NO4S

Molecular Weight: 357.43

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  COc1cc(CNC(=O)c2sc3ccccc3c2OC)cc(OC)c1

Standard InChI:  InChI=1S/C19H19NO4S/c1-22-13-8-12(9-14(10-13)23-2)11-20-19(21)18-17(24-3)15-6-4-5-7-16(15)25-18/h4-10H,11H2,1-3H3,(H,20,21)

Standard InChI Key:  HHSVPADNGSGMDD-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5266845

    ---

Associated Targets(Human)

CFTR Tclin Cystic fibrosis transmembrane conductance regulator (2075 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 357.43Molecular Weight (Monoisotopic): 357.1035AlogP: 3.86#Rotatable Bonds: 6
Polar Surface Area: 56.79Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 3.31CX LogD: 3.31
Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.73Np Likeness Score: -1.11

References

1. Spanò V, Venturini A, Genovese M, Barreca M, Raimondi MV, Montalbano A, Galietta LJV, Barraja P..  (2020)  Current development of CFTR potentiators in the last decade.,  204  [PMID:32898816] [10.1016/j.ejmech.2020.112631]

Source