JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.

྾

1-(4-Ethoxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione

ID: ALA3143685

Chembl Id: CHEMBL3143685

Max Phase: Preclinical

Molecular Formula: C12H18N2O5

Molecular Weight: 270.29

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCO[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO

Standard InChI: InChI=1S/C12H18N2O5/c1-3-18-8-4-10(19-9(8)6-15)14-5-7(2)11(16)13-12(14)17/h5,8-10,15H,3-4,6H2,1-2H3,(H,13,16,17)/t8-,9+,10+/m0/s1

Standard InChI Key: KXGTYHLMWACQAG-IVZWLZJFSA-N

ATH-8 cell line (300 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MT4 (17854 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Tk1 Thymidine kinase (94 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Tk2 Thymidine kinase 2 (53 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 270.29	Molecular Weight (Monoisotopic): 270.1216	AlogP: -0.47	#Rotatable Bonds: 4
Polar Surface Area: 93.55	Molecular Species: NEUTRAL	HBA: 6	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 9.96	CX Basic pKa: ┄	CX LogP: -0.12	CX LogD: -0.12
Aromatic Rings: 1	Heavy Atoms: 19	QED Weighted: 0.77	Np Likeness Score: 0.65

1. Herdewijn P, Balzarini J, De Clercq E, Pauwels R, Baba M, Broder S, Vanderhaeghe H.. (1987) 3'-substituted 2',3'-dideoxynucleoside analogues as potential anti-HIV (HTLV-III/LAV) agents., 30 (8): [PMID:3497272] [10.1021/jm00391a003]
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]

Source(1):