(E)-3-(benzo[d]thiazol-2-yl)-4-(4-hydroxyphenyl)but-3-enoic acid

ID: ALA4874418

PubChem CID: 135623677

Max Phase: Preclinical

Molecular Formula: C17H13NO3S

Molecular Weight: 311.36

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(O)C/C(=C\c1ccc(O)cc1)c1nc2ccccc2s1

Standard InChI:  InChI=1S/C17H13NO3S/c19-13-7-5-11(6-8-13)9-12(10-16(20)21)17-18-14-3-1-2-4-15(14)22-17/h1-9,19H,10H2,(H,20,21)/b12-9+

Standard InChI Key:  LIXVAAVBZMDXCB-FMIVXFBMSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4874418

    ---

Associated Targets(Human)

GLO1 Tchem Glyoxalase I (402 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: 311.36Molecular Weight (Monoisotopic): 311.0616AlogP: 4.02#Rotatable Bonds: 4
Polar Surface Area: 70.42Molecular Species: ACIDHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 4.48CX Basic pKa: 1.97CX LogP: 3.95CX LogD: 1.11
Aromatic Rings: 3Heavy Atoms: 22QED Weighted: 0.76Np Likeness Score: -0.70

References

1. Azuma M, Inoue M, Nishida A, Akahane H, Kitajima M, Natani S, Chimori R, Yoshimori A, Mano Y, Uchiro H, Tanuma SI, Takasawa R..  (2021)  Addition of hydrophobic side chains improve the apoptosis inducibility of the human glyoxalase I inhibitor, TLSC702.,  40  [PMID:33711442] [10.1016/j.bmcl.2021.127918]

Source