2-(4-methoxy-3-(thiophen-2-yl)phenyl)acetic acid

ID: ALA5182967

Chembl Id: CHEMBL5182967

PubChem CID: 118703104

Max Phase: Preclinical

Molecular Formula: C13H12O3S

Molecular Weight: 248.30

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(CC(=O)O)cc1-c1cccs1

Standard InChI:  InChI=1S/C13H12O3S/c1-16-11-5-4-9(8-13(14)15)7-10(11)12-3-2-6-17-12/h2-7H,8H2,1H3,(H,14,15)

Standard InChI Key:  HCAVDRSGOUZCSD-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5182967

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Associated Targets(non-human)

Nonstructural protein 5 (92 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: 248.30Molecular Weight (Monoisotopic): 248.0507AlogP: 3.05#Rotatable Bonds: 4
Polar Surface Area: 46.53Molecular Species: ACIDHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 4.84CX Basic pKa: CX LogP: 2.88CX LogD: 0.36
Aromatic Rings: 2Heavy Atoms: 17QED Weighted: 0.90Np Likeness Score: -0.79

References

1. Nascimento IJDS, Santos-Júnior PFDS, Aquino TM, Araújo-Júnior JX, Silva-Júnior EFD..  (2021)  Insights on Dengue and Zika NS5 RNA-dependent RNA polymerase (RdRp) inhibitors.,  224  [PMID:34274831] [10.1016/j.ejmech.2021.113698]

Source