(Z)-2-(3-ethoxy-3-oxoprop-1-enylthio)-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid

ID: ALA5071515

Chembl Id: CHEMBL5071515

PubChem CID: 166630965

Max Phase: Preclinical

Molecular Formula: C10H10N2O5S

Molecular Weight: 270.27

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOC(=O)/C=C\Sc1ncc(C(=O)O)c(=O)[nH]1

Standard InChI:  InChI=1S/C10H10N2O5S/c1-2-17-7(13)3-4-18-10-11-5-6(9(15)16)8(14)12-10/h3-5H,2H2,1H3,(H,15,16)(H,11,12,14)/b4-3-

Standard InChI Key:  CYVGZIFZCGRMHT-ARJAWSKDSA-N

Alternative Forms

  1. Parent:

    ALA5071515

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Associated Targets(Human)

HIF1AN Tbio Hypoxia-inducible factor 1-alpha inhibitor (79 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDM2A Tchem Lysine-specific demethylase 2A (198 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDM3B Tbio Lysine-specific demethylase 3B (30 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDM4D Tchem Lysine-specific demethylase 4D (224 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDM5B Tchem Lysine-specific demethylase 5B (814 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDM6B Tchem Lysine-specific demethylase 6B (280 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: 270.27Molecular Weight (Monoisotopic): 270.0310AlogP: 0.64#Rotatable Bonds: 5
Polar Surface Area: 109.35Molecular Species: ACIDHBA: 6HBD: 2
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 3.09CX Basic pKa: CX LogP: 0.73CX LogD: -2.92
Aromatic Rings: 1Heavy Atoms: 18QED Weighted: 0.35Np Likeness Score: -0.65

References

1. Nowak RP, Tumber A, Hendrix E, Ansari MSZ, Sabatino M, Antonini L, Andrijes R, Salah E, Mautone N, Pellegrini FR, Simelis K, Kawamura A, Johansson C, Passeri D, Pellicciari R, Ciogli A, Del Bufalo D, Ragno R, Coleman ML, Trisciuoglio D, Mai A, Oppermann U, Schofield CJ, Rotili D..  (2021)  First-in-Class Inhibitors of the Ribosomal Oxygenase MINA53.,  64  (23.0): [PMID:34843649] [10.1021/acs.jmedchem.1c00605]

Source