N-[1-(4-Hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl]-acetamide

ID: ALA3143487

Chembl Id: CHEMBL3143487

PubChem CID: 54370573

Max Phase: Preclinical

Molecular Formula: C11H15N3O6

Molecular Weight: 285.26

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C11H15N3O6/c1-5(16)12-6-3-14(11(19)13-10(6)18)9-2-7(17)8(4-15)20-9/h3,7-9,15,17H,2,4H2,1H3,(H,12,16)(H,13,18,19)/t7-,8+,9+/m0/s1

Standard InChI Key:  USXFFWWXDALXRH-DJLDLDEBSA-N

Associated Targets(non-human)

Tk2 Thymidine kinase 2 (53 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Tk1 Thymidine kinase (94 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TK1 Thymidine kinase, cytosolic (80 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 285.26Molecular Weight (Monoisotopic): 285.0961AlogP: -1.86#Rotatable Bonds: 3
Polar Surface Area: 133.65Molecular Species: NEUTRALHBA: 7HBD: 4
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 8.95CX Basic pKa: CX LogP: -2.58CX LogD: -2.59
Aromatic Rings: 1Heavy Atoms: 20QED Weighted: 0.51Np Likeness Score: 0.46

References

1. Hampton A, Chawla RR, Kappler F..  (1982)  Species- or isozyme-specific enzyme inhibitors. 5. Differential effects of thymidine substituents on affinity for rat thymidine kinase isozymes.,  25  (6): [PMID:7097717] [10.1021/jm00348a007]
2. Hampton A, Kappler F, Chawla RR..  (1979)  Design of species- or isozyme-specific enzyme inhibitors. 1. Effect of thymidine substituents on affinity for the thymidine site of hamster cytoplasmic thymidine kinase.,  22  (6): [PMID:458818] [10.1021/jm00192a005]
3. Hampton A, Kappler F, Chawla RR..  (1979)  Design of species- or isozyme-specific enzyme inhibitors. 1. Effect of thymidine substituents on affinity for the thymidine site of hamster cytoplasmic thymidine kinase.,  22  (6): [PMID:458818] [10.1021/jm00192a005]
4. Hampton A, Kappler F, Chawla RR..  (1979)  Design of species- or isozyme-specific enzyme inhibitors. 2. Differences between a bacterial and a mammalian thymidine kinase in the effect of thymidine substituents on affinity for the thymidine site.,  22  (12): [PMID:395303] [10.1021/jm00198a017]

Source