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4-Imidazolmethylene-5-Imidazolone Chromophore

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Overview

Structure
DrugBank ID
DB02356
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
4-Imidazolmethylene-5-Imidazolone Chromophore
DrugBank Accession Number
DB02356
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 281.2679
Monoisotopic: 281.112403993
Chemical Formula
C11H15N5O4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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
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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
ZUHFMWFOPOTPRB-XVKPBYJWSA-N
InChI
InChI=1S/C11H15N5O4/c12-7(4-17)10-15-8(1-6-2-13-5-14-6)11(20)16(10)3-9(18)19/h2,5,7,10,17H,1,3-4,12H2,(H,13,14)(H,18,19)/t7-,10-/m0/s1
IUPAC Name
2-[(2S)-2-[(1R)-1-amino-2-hydroxyethyl]-4-[(1H-imidazol-5-yl)methyl]-5-oxo-2,5-dihydro-1H-imidazol-1-yl]acetic acid
SMILES
[H][C@](N)(CO)[C@@]1([H])N=C(CC2=CN=CN2)C(=O)N1CC(O)=O

References

General References
Not Available
PubChem Compound
49867147
PubChem Substance
46504606
ChemSpider
25057030
ZINC
ZINC000103546037
PDBe Ligand
IIC
PDB Entries
1bfp

Clinical Trials

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
PropertyValueSource
Water Solubility2.57 mg/mLALOGPS
logP-2.8ALOGPS
logP-4.3Chemaxon
logS-2ALOGPS
pKa (Strongest Acidic)3.24Chemaxon
pKa (Strongest Basic)8.12Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area144.9 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity66.88 m3·mol-1Chemaxon
Polarizability26.41 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9329
Blood Brain Barrier-0.5601
Caco-2 permeable-0.783
P-glycoprotein substrateSubstrate0.5207
P-glycoprotein inhibitor INon-inhibitor0.9435
P-glycoprotein inhibitor IINon-inhibitor0.9207
Renal organic cation transporterNon-inhibitor0.6873
CYP450 2C9 substrateNon-substrate0.8177
CYP450 2D6 substrateNon-substrate0.791
CYP450 3A4 substrateNon-substrate0.67
CYP450 1A2 substrateNon-inhibitor0.8937
CYP450 2C9 inhibitorNon-inhibitor0.9063
CYP450 2D6 inhibitorNon-inhibitor0.9083
CYP450 2C19 inhibitorNon-inhibitor0.8896
CYP450 3A4 inhibitorNon-inhibitor0.894
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9882
Ames testNon AMES toxic0.6665
CarcinogenicityNon-carcinogens0.8978
BiodegradationNot ready biodegradable0.9254
Rat acute toxicity2.1044 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9778
hERG inhibition (predictor II)Non-inhibitor0.7897
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-MSsplash10-03di-9150000000-7c7bcbef0e58be11c8ff
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-c6964fcc2549b5023135
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-3c1825fa2b3b28e78ad0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-3790000000-7da70147345f33fa7eff
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0790000000-b7144b9f4cd828a3ef1a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-1930000000-6957274340595b1e964d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-074i-9730000000-c5a8c1ffd900cceaea5c
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]-160.93277
predicted
DeepCCS 1.0 (2019)
[M+H]+163.29076
predicted
DeepCCS 1.0 (2019)
[M+Na]+169.98451
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:15