NAV

4-Methylidene-5-One

Identification

Generic Name
4-Methylidene-5-One
DrugBank Accession Number
DB03071
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 199.2071
Monoisotopic: 199.095691297
Chemical Formula
C8H13N3O3
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
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

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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alpha amino acids and derivatives
Alternative Parents
1,2,4,5-tetrasubstituted imidazoles / Imidazolyl carboxylic acids and derivatives / Aralkylamines / N-substituted imidazoles / Heteroaromatic compounds / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds
show 4 more
Substituents
1,2,4,5-tetrasubstituted imidazole / Alpha-amino acid or derivatives / Amine / Amino acid / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Azole / Carbonyl group / Carboxylic acid
show 15 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
imidazolyl carboxylic acid (CHEBI:44061)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
GYCBVEGTLQBIBF-BYPYZUCNSA-N
InChI
InChI=1S/C8H13N3O3/c1-4(9)7-10-5(2)8(14)11(7)3-6(12)13/h4,14H,3,9H2,1-2H3,(H,12,13)/t4-/m0/s1
IUPAC Name
2-{2-[(1S)-1-aminoethyl]-5-hydroxy-4-methyl-1H-imidazol-1-yl}acetic acid
SMILES
C[C@H](N)C1=NC(C)=C(O)N1CC(O)=O

References

General References
Not Available
PubChem Compound
17754076
PubChem Substance
46504801
ChemSpider
16744102
ChEBI
44061
ZINC
ZINC000012503007
PDBe Ligand
MDO

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 Solubility10.4 mg/mLALOGPS
logP-2.7ALOGPS
logP-3Chemaxon
logS-1.3ALOGPS
pKa (Strongest Acidic)3.14Chemaxon
pKa (Strongest Basic)7.87Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area101.37 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity48.11 m3·mol-1Chemaxon
Polarizability19.85 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9444
Blood Brain Barrier+0.7805
Caco-2 permeable-0.6679
P-glycoprotein substrateNon-substrate0.5216
P-glycoprotein inhibitor INon-inhibitor0.9837
P-glycoprotein inhibitor IINon-inhibitor0.9415
Renal organic cation transporterNon-inhibitor0.9291
CYP450 2C9 substrateNon-substrate0.8274
CYP450 2D6 substrateNon-substrate0.8466
CYP450 3A4 substrateNon-substrate0.6368
CYP450 1A2 substrateNon-inhibitor0.8568
CYP450 2C9 inhibitorNon-inhibitor0.9355
CYP450 2D6 inhibitorNon-inhibitor0.9233
CYP450 2C19 inhibitorNon-inhibitor0.8968
CYP450 3A4 inhibitorNon-inhibitor0.9556
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9199
Ames testNon AMES toxic0.7601
CarcinogenicityNon-carcinogens0.9066
BiodegradationNot ready biodegradable0.9193
Rat acute toxicity2.2695 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.995
hERG inhibition (predictor II)Non-inhibitor0.8716
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-MSsplash10-0006-9500000000-f74cacb8596ec59e6e51
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f89-0950000000-a5bb153f0dc7aea75f31
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-9639f3249eb2ee3257c0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f7x-9730000000-b8ddc44fb262a39af634
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-1900000000-11a8f2325c894e3ca200
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0k9x-9300000000-486ef16cbcdea0a0ead2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-07bf-9500000000-1a15141f43fce760dc60
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]-141.54237
predicted
DeepCCS 1.0 (2019)
[M+H]+143.91699
predicted
DeepCCS 1.0 (2019)
[M+Na]+151.06786
predicted
DeepCCS 1.0 (2019)

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