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Compounds
ALA42820

(S)-2-(2,4-Dichloro-5-methoxy-phenoxy)-N-[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-4-fluoro-3-hydroxy-tetrahydro-furan-2-ylmethyl]-propionamide

ID: ALA42820

Chembl Id: CHEMBL42820

PubChem CID: 6475156

Max Phase: Preclinical

Molecular Formula: C21H24Cl2FN3O7

Molecular Weight: 520.34

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCc1cn([C@@H]2O[C@H](CNC(=O)[C@H](C)Oc3cc(OC)c(Cl)cc3Cl)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O

Standard InChI: InChI=1S/C21H24Cl2FN3O7/c1-4-10-8-27(21(31)26-19(10)30)20-16(24)17(28)15(34-20)7-25-18(29)9(2)33-14-6-13(32-3)11(22)5-12(14)23/h5-6,8-9,15-17,20,28H,4,7H2,1-3H3,(H,25,29)(H,26,30,31)/t9-,15+,16-,17+,20+/m0/s1

Standard InChI Key: NQXYZAIBCVSURW-KZEOBUNESA-N

Alternative Forms

Parent:

ALA42820
(2S)-2-(2,4-dichloro-5-methoxy-phenoxy)-N-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxo-pyrimidin-1-yl)-4-fluoro-3-hydroxy-tetrahydrofuran-2-yl]methyl]propanamide

Associated Targets(non-human)

TK Thymidine kinase (276 Activities)

Discover Target: TK

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

TK Thymidine kinase (131 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: 520.34	Molecular Weight (Monoisotopic): 519.0975	AlogP: 1.59	#Rotatable Bonds: 8
Polar Surface Area: 131.88	Molecular Species: NEUTRAL	HBA: 8	HBD: 3
#RO5 Violations: 1	HBA (Lipinski): 10	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 10.10	CX Basic pKa: ┄	CX LogP: 2.16	CX LogD: 2.16
Aromatic Rings: 2	Heavy Atoms: 34	QED Weighted: 0.48	Np Likeness Score: -0.53

References

1. Martin JA, Lambert RW, Merrett JH, Parkes KE, Thomas GJ, Baker SJ, Bushnell DJ, Cansfield JE, Dunsdon SJ, Freeman AC, Hopkins RA, Johns IR, Keech E, Simmonite H, Walmsley A, Wong Kai-In P, Holland M.. (2001) Nucleoside analogues as highly potent and selective inhibitors of herpes simplex virus thymidine kinase., 11 (13): [PMID:11425530] [10.1016/s0960-894x(01)00256-6]

Source

Source(1):

Scientific Literature