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Compounds
ALA375147

3-(2'-deoxy-beta-D-ribofuranosyl)-6-(3-hydroxyphenyl)-2,3-dihydrofuro[2,3-d]pyrimidin-2-one

ID: ALA375147

Chembl Id: CHEMBL375147

PubChem CID: 44420577

Max Phase: Preclinical

Molecular Formula: C17H16N2O6

Molecular Weight: 344.32

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=c1nc2oc(-c3cccc(O)c3)cc2cn1[C@H]1C[C@H](O)[C@@H](CO)O1

Standard InChI: InChI=1S/C17H16N2O6/c20-8-14-12(22)6-15(24-14)19-7-10-5-13(25-16(10)18-17(19)23)9-2-1-3-11(21)4-9/h1-5,7,12,14-15,20-22H,6,8H2/t12-,14+,15+/m0/s1

Standard InChI Key: HDOMTYGIAXABKT-NWANDNLSSA-N

Alternative Forms

Parent:

ALA375147
3-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-6-(3-hydroxyphenyl)furo[2,3-d]pyrimidin-2(3H)-one

Associated Targets(Human)

TK1 Tchem Thymidine kinase, cytosolic (627 Activities)

Discover Target: TK1

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

OST (42 Activities)

Explore this target

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

Associated Targets(non-human)

TK Thymidine kinase (140 Activities)

Discover Target: TK

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

TK Thymidine kinase (56 Activities)

Discover Target: TK

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

Molecule Features

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

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: 344.32	Molecular Weight (Monoisotopic): 344.1008	AlogP: 1.00	#Rotatable Bonds: 3
Polar Surface Area: 117.95	Molecular Species: NEUTRAL	HBA: 8	HBD: 3
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 9.12	CX Basic pKa: ┄	CX LogP: 0.04	CX LogD: 0.03
Aromatic Rings: 3	Heavy Atoms: 25	QED Weighted: 0.65	Np Likeness Score: 0.92

References

1. Chitneni SK, Deroose CM, Balzarini J, Gijsbers R, Celen SJ, de Groot TJ, Debyser Z, Mortelmans L, Verbruggen AM, Bormans GM.. (2007) Synthesis and preliminary evaluation of 18F- or 11C-labeled bicyclic nucleoside analogues as potential probes for imaging varicella-zoster virus thymidine kinase gene expression using positron emission tomography., 50 (5): [PMID:17298046] [10.1021/jm060964m]
2. Chitneni SK, Deroose CM, Fonge H, Gijsbers R, Dyubankova N, Balzarini J, Debyser Z, Mortelmans L, Verbruggen AM, Bormans GM.. (2007) Synthesis and biological evaluation of an 123I-labeled bicyclic nucleoside analogue (BCNA) as potential SPECT tracer for VZV-tk reporter gene imaging., 17 (12): [PMID:17446073] [10.1016/j.bmcl.2007.03.081]

Source

Source(1):

Scientific Literature