Drug Interactions: This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions: Not Available

Chemical Identifiers

UNII: O7N0Y11U8K
CAS number: 80860-82-8
InChI Key: LKWCVKAHHUJPQO-PIXDULNESA-N
InChI: InChI=1S/C11H14BrN2O8P/c12-2-1-6-4-14(11(17)13-10(6)16)9-3-7(15)8(22-9)5-21-23(18,19)20/h1-2,4,7-9,15H,3,5H2,(H,13,16,17)(H2,18,19,20)/b2-1+/t7-,8+,9+/m0/s1
IUPAC Name: {[(2R,3S,5R)-5-{5-[(1E)-2-bromoethenyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl}-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid
SMILES: O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)N1C=C(\C=C\Br)C(=O)NC1=O

References

General References

Not Available

External Links

PubChem Compound: 6505368
PubChem Substance: 46507968
ChemSpider: 5005362
ChEMBL: CHEMBL1231519
PDBe Ligand: BVP

PDB Entries

1osn / 2jaw / 2w0s / 4xsc

Clinical Trials

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Pharmacoeconomics

Manufacturers: Not Available
Packagers: Not Available
Dosage Forms: Not Available
Prices: Not Available
Patents: Not Available

Properties

State

Solid

Experimental Properties

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	3.97 mg/mL	ALOGPS
logP	-0.76	ALOGPS
logP	-0.62	Chemaxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	1.23	Chemaxon
pKa (Strongest Basic)	-3.2	Chemaxon
Physiological Charge	-2	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	145.63 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	78.55 m³·mol^-1	Chemaxon
Polarizability	31.79 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Predicted ADMET Features

Property	Value	Probability
Human Intestinal Absorption	+	0.65
Blood Brain Barrier	+	0.8401
Caco-2 permeable	-	0.7691
P-glycoprotein substrate	Non-substrate	0.694
P-glycoprotein inhibitor I	Non-inhibitor	0.7415
P-glycoprotein inhibitor II	Non-inhibitor	0.8932
Renal organic cation transporter	Non-inhibitor	0.9048
CYP450 2C9 substrate	Non-substrate	0.6779
CYP450 2D6 substrate	Non-substrate	0.8391
CYP450 3A4 substrate	Substrate	0.5184
CYP450 1A2 substrate	Non-inhibitor	0.8232
CYP450 2C9 inhibitor	Non-inhibitor	0.8376
CYP450 2D6 inhibitor	Non-inhibitor	0.897
CYP450 2C19 inhibitor	Non-inhibitor	0.8091
CYP450 3A4 inhibitor	Non-inhibitor	0.7213
CYP450 inhibitory promiscuity	Low CYP Inhibitory Promiscuity	0.8507
Ames test	Non AMES toxic	0.617
Carcinogenicity	Non-carcinogens	0.8035
Biodegradation	Not ready biodegradable	0.8944
Rat acute toxicity	2.3548 LD50, mol/kg	Not applicable
hERG inhibition (predictor I)	Weak inhibitor	0.9547
hERG inhibition (predictor II)	Non-inhibitor	0.8103

ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)

Not Available

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-1028900000-ed2ffbc3d3c8a0787993
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03fr-8002900000-03299f15a287bfa8ccc9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9000000000-b282885faf6ef2f59b99
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-1194000000-3cd831ca6178b89af40a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9000000000-581795072ebdd3213c1d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00xr-1390000000-7aeeb962be273c512fe3
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	179.3916	predicted	DeepCCS 1.0 (2019)
[M+H]+	181.287	predicted	DeepCCS 1.0 (2019)
[M+Na]+	187.69392	predicted	DeepCCS 1.0 (2019)

Targets

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Details1. Thymidine kinase

Kind: Protein
Organism: HHV-3
Pharmacological action: Unknown

General Function: Catalyzes the transfer of the gamma-phospho group of ATP to thymidine to generate dTMP in the salvage pathway of pyrimidine synthesis. The dTMP serves as a substrate for DNA polymerase during viral DNA replication. Allows the virus to be reactivated and to grow in non-proliferative cells lacking a high concentration of phosphorylated nucleic acid precursors.
Specific Function: ATP binding
Gene Name: Not Available
Uniprot ID: P0C0E6
Uniprot Name: Thymidine kinase
Molecular Weight: 37842.57 Da

References

Bird LE, Ren J, Wright A, Leslie KD, Degreve B, Balzarini J, Stammers DK: Crystal structure of varicella zoster virus thymidine kinase. J Biol Chem. 2003 Jul 4;278(27):24680-7. Epub 2003 Apr 9. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52

Brivudine monophosphate

Overview

Identification

Structure for Brivudine monophosphate (DB04438)

Pharmacology

Interactions

Categories

Chemical Identifiers

References

Clinical Trials

Clinical Trial & Rare Diseases Add-on Data Package

Pharmacoeconomics

Properties

Spectra

Collision Cross Sections (CCS)

Targets

References