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Compounds
ALA1091873

1-(4-chloro-3-(trifluoromethyl)phenyl)-3-((2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl)thiourea

ID: ALA1091873

Chembl Id: CHEMBL1091873

PubChem CID: 46885250

Max Phase: Preclinical

Molecular Formula: C18H18ClF3N4O4S

Molecular Weight: 478.88

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1cn([C@H]2C[C@H](NC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)[C@@H](CO)O2)c(=O)[nH]c1=O

Standard InChI: InChI=1S/C18H18ClF3N4O4S/c1-8-6-26(17(29)25-15(8)28)14-5-12(13(7-27)30-14)24-16(31)23-9-2-3-11(19)10(4-9)18(20,21)22/h2-4,6,12-14,27H,5,7H2,1H3,(H2,23,24,31)(H,25,28,29)/t12-,13+,14+/m0/s1

Standard InChI Key: MZDLFVKFDHPYOO-BFHYXJOUSA-N

Alternative Forms

Parent:

ALA1091873
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-3-yl]thiourea

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

TK2 Tchem Thymidine kinase, mitochondrial (96 Activities)

Discover Target: TK2

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

Associated Targets(non-human)

tmk Thymidylate kinase (360 Activities)

Discover Target: tmk

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: 478.88	Molecular Weight (Monoisotopic): 478.0689	AlogP: 2.15	#Rotatable Bonds: 4
Polar Surface Area: 108.38	Molecular Species: NEUTRAL	HBA: 6	HBD: 4
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): 4	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 9.96	CX Basic pKa: ┄	CX LogP: 2.87	CX LogD: 2.87
Aromatic Rings: 2	Heavy Atoms: 31	QED Weighted: 0.50	Np Likeness Score: -0.85

References

1. Van Poecke S, Negri A, Gago F, Van Daele I, Solaroli N, Karlsson A, Balzarini J, Van Calenbergh S.. (2010) 3'-[4-Aryl-(1,2,3-triazol-1-yl)]-3'-deoxythymidine analogues as potent and selective inhibitors of human mitochondrial thymidine kinase., 53 (7): [PMID:20218622] [10.1021/jm901532h]
2. Van Poecke S, Munier-Lehmann H, Helynck O, Froeyen M, Van Calenbergh S.. (2011) Synthesis and inhibitory activity of thymidine analogues targeting Mycobacterium tuberculosis thymidine monophosphate kinase., 19 (24): [PMID:22061826] [10.1016/j.bmc.2011.10.021]

Source

Source(1):

Scientific Literature