5-Bromo-6-ethoxy-1-(4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-dihydro-pyrimidine-2,4-dione

ID: ALA2111285

Chembl Id: CHEMBL2111285

PubChem CID: 15118626

Max Phase: Preclinical

Molecular Formula: C12H19BrN2O6

Molecular Weight: 367.20

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOC1N([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC(=O)C1(C)Br

Standard InChI:  InChI=1S/C12H19BrN2O6/c1-3-20-10-12(2,13)9(18)14-11(19)15(10)8-4-6(17)7(5-16)21-8/h6-8,10,16-17H,3-5H2,1-2H3,(H,14,18,19)/t6-,7+,8+,10?,12?/m0/s1

Standard InChI Key:  BMLVQJNITGJOAB-IDPSTWFOSA-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
Tk1 Thymidine kinase, cytosolic (46 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: 367.20Molecular Weight (Monoisotopic): 366.0426AlogP: -0.48#Rotatable Bonds: 4
Polar Surface Area: 108.33Molecular Species: NEUTRALHBA: 6HBD: 3
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 10.68CX Basic pKa: CX LogP: 0.02CX LogD: 0.02
Aromatic Rings: Heavy Atoms: 21QED Weighted: 0.58Np Likeness Score: 0.96

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, 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]
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. 1. Effect of thymidine substituents on affinity for the thymidine site of hamster cytoplasmic thymidine kinase.,  22  (6): [PMID:458818] [10.1021/jm00192a005]
5. 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]
6. 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