5-(2,6-dimethylphenyl)thiophene-2-carboxylic acid

ID: ALA5081858

Chembl Id: CHEMBL5081858

PubChem CID: 162540424

Max Phase: Preclinical

Molecular Formula: C13H12O2S

Molecular Weight: 232.30

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cccc(C)c1-c1ccc(C(=O)O)s1

Standard InChI:  InChI=1S/C13H12O2S/c1-8-4-3-5-9(2)12(8)10-6-7-11(16-10)13(14)15/h3-7H,1-2H3,(H,14,15)

Standard InChI Key:  OIKZRFRQYNLPMK-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5081858

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Associated Targets(non-human)

Ricin (144 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Vero (26788 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 232.30Molecular Weight (Monoisotopic): 232.0558AlogP: 3.73#Rotatable Bonds: 2
Polar Surface Area: 37.30Molecular Species: ACIDHBA: 2HBD: 1
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 3.35CX Basic pKa: CX LogP: 4.21CX LogD: 0.80
Aromatic Rings: 2Heavy Atoms: 16QED Weighted: 0.86Np Likeness Score: -0.29

References

1. Li XP, Harijan RK, Cao B, Kahn JN, Pierce M, Tsymbal AM, Roberge JY, Augeri D, Tumer NE..  (2021)  Synthesis and Structural Characterization of Ricin Inhibitors Targeting Ribosome Binding Using Fragment-Based Methods and Structure-Based Design. ,  64  (20.0): [PMID:34648707] [10.1021/acs.jmedchem.1c01370]

Source