NAV

1-Beta-Ribofuranosyl-1,3-Diazepinone

Identification

Generic Name
1-Beta-Ribofuranosyl-1,3-Diazepinone
DrugBank Accession Number
DB03185
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 242.2286
Monoisotopic: 242.090271568
Chemical Formula
C10H14N2O5
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCytidine deaminaseNot AvailableHumans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

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

Categories

Drug Categories
Not Available
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
MEPCJRCEYSZBDO-FNCVBFRFSA-N
InChI
InChI=1S/C10H14N2O5/c13-5-6-7(14)8(15)9(17-6)12-4-2-1-3-11-10(12)16/h1-4,6-9,13-15H,5H2,(H,11,16)/t6-,7-,8-,9-/m1/s1
IUPAC Name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3-dihydro-1H-1,3-diazepin-2-one
SMILES
[H][C@]1(CO)O[C@@]([H])(N2C=CC=CNC2=O)[C@]([H])(O)[C@]1([H])O

References

General References
Not Available
PubChem Compound
5287841
PubChem Substance
46505407
ChemSpider
4450132
ZINC
ZINC000033821233
PDBe Ligand
BRD
PDB Entries
1mq0

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility183.0 mg/mLALOGPS
logP-1.4ALOGPS
logP-2Chemaxon
logS-0.12ALOGPS
pKa (Strongest Acidic)10.29Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area102.26 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity57.26 m3·mol-1Chemaxon
Polarizability22.78 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8797
Blood Brain Barrier+0.9124
Caco-2 permeable-0.8123
P-glycoprotein substrateNon-substrate0.773
P-glycoprotein inhibitor INon-inhibitor0.9512
P-glycoprotein inhibitor IINon-inhibitor0.9274
Renal organic cation transporterNon-inhibitor0.9467
CYP450 2C9 substrateNon-substrate0.7022
CYP450 2D6 substrateNon-substrate0.8447
CYP450 3A4 substrateNon-substrate0.6112
CYP450 1A2 substrateNon-inhibitor0.8378
CYP450 2C9 inhibitorNon-inhibitor0.925
CYP450 2D6 inhibitorNon-inhibitor0.9166
CYP450 2C19 inhibitorNon-inhibitor0.8929
CYP450 3A4 inhibitorNon-inhibitor0.9349
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9598
Ames testNon AMES toxic0.699
CarcinogenicityNon-carcinogens0.9198
BiodegradationReady biodegradable0.6516
Rat acute toxicity1.9683 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9835
hERG inhibition (predictor II)Non-inhibitor0.8184
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00di-6930000000-6e962d24f2523cdb3e78
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-89e79de5fae2ac91d8a0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-2900000000-226acf084aa454aa5e44
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-2910000000-3b0743c305e3017289c1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-9800000000-77e33562e8130b630da2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9700000000-8ba4c6dff86a6b1c1d38
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9400000000-f34eabd8fd02f2f75027
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-150.69006
predicted
DeepCCS 1.0 (2019)
[M+H]+153.08563
predicted
DeepCCS 1.0 (2019)
[M+Na]+160.99568
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Cytidine deaminase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
This enzyme scavenges exogenous and endogenous cytidine and 2'-deoxycytidine for UMP synthesis.
Gene Name
CDA
Uniprot ID
P32320
Uniprot Name
Cytidine deaminase
Molecular Weight
16184.545 Da

Enzymes

Details1. Cytidine deaminase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
Actions
Ligand
General Function
Zinc ion binding
Specific Function
This enzyme scavenges exogenous and endogenous cytidine and 2'-deoxycytidine for UMP synthesis.
Gene Name
CDA
Uniprot ID
P32320
Uniprot Name
Cytidine deaminase
Molecular Weight
16184.545 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

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