(E)-2-(2-(2-(5-cyano-6-oxo-2-thioxo-1,2,3,6-tetrahydropyrimidin-4-yl)vinyl)phenoxy)acetic acid

ID: ALA4466867

Chembl Id: CHEMBL4466867

PubChem CID: 134433753

Max Phase: Preclinical

Molecular Formula: C15H11N3O4S

Molecular Weight: 329.34

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  N#Cc1c(/C=C/c2ccccc2OCC(=O)O)[nH]c(=S)[nH]c1=O

Standard InChI:  InChI=1S/C15H11N3O4S/c16-7-10-11(17-15(23)18-14(10)21)6-5-9-3-1-2-4-12(9)22-8-13(19)20/h1-6H,8H2,(H,19,20)(H2,17,18,21,23)/b6-5+

Standard InChI Key:  JBPHSRSVCODBQO-AATRIKPKSA-N

Alternative Forms

  1. Parent:

    ALA4466867

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Associated Targets(Human)

ACMSD Tchem 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (133 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: 329.34Molecular Weight (Monoisotopic): 329.0470AlogP: 1.94#Rotatable Bonds: 5
Polar Surface Area: 118.97Molecular Species: ACIDHBA: 5HBD: 3
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 3.33CX Basic pKa: CX LogP: 1.35CX LogD: -2.24
Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.72Np Likeness Score: -1.13

References

1.  (2018)  Inhibitors of alpha-amino-beta-carboxymuconic acid semialdehyde decarboxylase, 

Source