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: Not Available
CAS number: Not Available
InChI Key: XRMLXZVSFIBRRJ-PEFMBERDSA-N
InChI: InChI=1S/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)12-2-8(12)7(5-15)9(16)3-12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8-,9-,12-/m0/s1
IUPAC Name: 1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)bicyclo[3.1.0]hexan-1-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
SMILES: CC1=CN(C(=O)NC1=O)[C@]12C[C@H]1[C@H](CO)[C@@H](O)C2

References

General References

Not Available

External Links

PubChem Compound: 447628
PubChem Substance: 46504656
ChemSpider: 394666
ChEBI: 45586
ZINC: ZINC000003802232
PDBe Ligand: SCT

PDB Entries

1of1

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	38.7 mg/mL	ALOGPS
logP	-0.83	ALOGPS
logP	-1.6	Chemaxon
logS	-0.81	ALOGPS
pKa (Strongest Acidic)	10.3	Chemaxon
pKa (Strongest Basic)	-2.6	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	4	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	89.87 Å²	Chemaxon
Rotatable Bond Count	2	Chemaxon
Refractivity	62.19 m³·mol^-1	Chemaxon
Polarizability	25.29 Å³	Chemaxon
Number of Rings	3	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	+	0.9615
Blood Brain Barrier	-	0.6291
Caco-2 permeable	-	0.7301
P-glycoprotein substrate	Substrate	0.5431
P-glycoprotein inhibitor I	Non-inhibitor	0.8165
P-glycoprotein inhibitor II	Non-inhibitor	0.9559
Renal organic cation transporter	Non-inhibitor	0.8762
CYP450 2C9 substrate	Non-substrate	0.6097
CYP450 2D6 substrate	Non-substrate	0.8368
CYP450 3A4 substrate	Substrate	0.5464
CYP450 1A2 substrate	Non-inhibitor	0.8872
CYP450 2C9 inhibitor	Non-inhibitor	0.7536
CYP450 2D6 inhibitor	Non-inhibitor	0.8846
CYP450 2C19 inhibitor	Non-inhibitor	0.8414
CYP450 3A4 inhibitor	Non-inhibitor	0.9405
CYP450 inhibitory promiscuity	Low CYP Inhibitory Promiscuity	0.9107
Ames test	Non AMES toxic	0.7139
Carcinogenicity	Non-carcinogens	0.721
Biodegradation	Not ready biodegradable	0.7848
Rat acute toxicity	2.2640 LD50, mol/kg	Not applicable
hERG inhibition (predictor I)	Weak inhibitor	0.9721
hERG inhibition (predictor II)	Non-inhibitor	0.7551

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 GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-004i-3980000000-f45e8afde6c2ad6632ed
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0kdi-3970000000-37f833e161aa702ed9d1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0090000000-011c6886ae5d60e46af8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0560-8910000000-95d6bf52363a13bc8f70
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-2940000000-550f0f4b5255fb3e93fd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-2920000000-49e9c73edd109a81ca8d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f96-3950000000-8188cae8cf2c339ff81f
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]-	155.41267	predicted	DeepCCS 1.0 (2019)
[M+H]+	157.77066	predicted	DeepCCS 1.0 (2019)
[M+Na]+	165.71884	predicted	DeepCCS 1.0 (2019)

Targets

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Details1. Thymidine kinase, cytosolic

Kind: Protein
Organism: Humans
Pharmacological action: Yes
Actions: Inhibitor

General Function: Cell-cycle-regulated enzyme of importance in nucleotide metabolism (PubMed:9575153). Catalyzes the first enzymatic step in the salvage pathway converting thymidine into thymidine monophosphate (PubMed:22385435). Transcriptional regulation limits expression to the S phase of the cell cycle and transient expression coincides with the oscillation in the intracellular dTTP concentration (Probable). Also important for the activation of anticancer and antiviral nucleoside analog prodrugs such as 1-b-d-arabinofuranosylcytosine (AraC) and 3c-azido-3c-deoxythymidine (AZT) (PubMed:22385435)
Specific Function: ATP binding
Gene Name: TK1
Uniprot ID: P04183
Uniprot Name: Thymidine kinase, cytosolic
Molecular Weight: 25468.455 Da

References

Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]

Details2. Thymidine kinase

Kind: Protein
Organism: HHV-1
Pharmacological action: Unknown
Actions: Inhibitor

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: TK
Uniprot ID: Q9QNF7
Uniprot Name: Thymidine kinase
Molecular Weight: 40896.475 Da

References

Schelling P, Claus MT, Johner R, Marquez VE, Schulz GE, Scapozza L: Biochemical and structural characterization of (South)-methanocarbathymidine that specifically inhibits growth of herpes simplex virus type 1 thymidine kinase-transduced osteosarcoma cells. J Biol Chem. 2004 Jul 30;279(31):32832-8. doi: 10.1074/jbc.M313343200. Epub 2004 May 25. [Article]

Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22

(South)-Methanocarba-Thymidine

Overview

Identification

Structure for (South)-Methanocarba-Thymidine (DB02921)

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

References