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(Z)-2-(2-carboxyvinylthio)-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid ID: ALA5084143
Chembl Id: CHEMBL5084143
PubChem CID: 166627945
Max Phase: Preclinical
Molecular Formula: C8H6N2O5S
Molecular Weight: 242.21
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)/C=C\Sc1ncc(C(=O)O)c(=O)[nH]1
Standard InChI: InChI=1S/C8H6N2O5S/c11-5(12)1-2-16-8-9-3-4(7(14)15)6(13)10-8/h1-3H,(H,11,12)(H,14,15)(H,9,10,13)/b2-1-
Standard InChI Key: GYEFAXGWUKGHFM-UPHRSURJSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 242.21Molecular Weight (Monoisotopic): 241.9997AlogP: 0.16#Rotatable Bonds: 4Polar Surface Area: 120.35Molecular Species: ACIDHBA: 5HBD: 3#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 2.94CX Basic pKa: ┄CX LogP: -0.01CX LogD: -6.95Aromatic Rings: 1Heavy Atoms: 16QED Weighted: 0.39Np Likeness Score: -0.68
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 ]