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4-N-Furfuryl-5-hydroxymethylcytosine ID: ALA2063043
Chembl Id: CHEMBL2063043
Cas Number: 1333466-52-6
PubChem CID: 53390073
Max Phase: Preclinical
Molecular Formula: C10H11N3O3
Molecular Weight: 221.22
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=c1nc(NCc2ccco2)c(CO)c[nH]1
Standard InChI: InChI=1S/C10H11N3O3/c14-6-7-4-12-10(15)13-9(7)11-5-8-2-1-3-16-8/h1-4,14H,5-6H2,(H2,11,12,13,15)
Standard InChI Key: UOOVCMURVPTHAX-UHFFFAOYSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: 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: 221.22Molecular Weight (Monoisotopic): 221.0800AlogP: 0.47#Rotatable Bonds: 4Polar Surface Area: 91.15Molecular Species: NEUTRALHBA: 5HBD: 3#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 9.54CX Basic pKa: ┄CX LogP: -1.06CX LogD: -1.06Aromatic Rings: 2Heavy Atoms: 16QED Weighted: 0.70Np Likeness Score: -0.94
References 1. Plitta B, Adamska E, Giel-Pietraszuk M, Fedoruk-Wyszomirska A, Naskręt-Barciszewska M, Markiewicz WT, Barciszewski J.. (2012) New cytosine derivatives as inhibitors of DNA methylation., 55 [PMID:22854677 ] [10.1016/j.ejmech.2012.07.024 ]