4-Methyl-Histidine

Identification

Name
4-Methyl-Histidine
Accession Number
DB04151  (EXPT01748)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
NSC-524367
Categories
Not Available
UNII
583O01BJ32
CAS number
Not Available
Weight
Average: 169.1811
Monoisotopic: 169.085126611
Chemical Formula
C7H11N3O2
InChI Key
BRMWTNUJHUMWMS-LURJTMIESA-N
InChI
InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
IUPAC Name
(2S)-2-amino-3-(1-methyl-1H-imidazol-4-yl)propanoic acid
SMILES
CN1C=NC(C[[email protected]](N)C(O)=O)=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UActin, alpha skeletal muscleNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
PathwayCategory
HistidinemiaDisease
Histidine MetabolismMetabolic
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB00001
PubChem Compound
92105
PubChem Substance
46506613
ChemSpider
83153
ChEBI
50599
ChEMBL
CHEMBL1233327
HET
HIC
PDB Entries
1atn / 1c0f / 1c0g / 1dej / 1eqy / 1esv / 1hlu / 1j6z / 1lot / 1ma9
show 88 more

Clinical Trials

Clinical Trials
Not Available

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 Solubility6.93 mg/mLALOGPS
logP-3ALOGPS
logP-3.1ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)1.96ChemAxon
pKa (Strongest Basic)9.25ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area81.14 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity42.39 m3·mol-1ChemAxon
Polarizability17.11 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8852
Blood Brain Barrier+0.6827
Caco-2 permeable-0.59
P-glycoprotein substrateNon-substrate0.5407
P-glycoprotein inhibitor INon-inhibitor0.9866
P-glycoprotein inhibitor IINon-inhibitor0.9776
Renal organic cation transporterNon-inhibitor0.8734
CYP450 2C9 substrateNon-substrate0.8342
CYP450 2D6 substrateNon-substrate0.8214
CYP450 3A4 substrateNon-substrate0.7575
CYP450 1A2 substrateNon-inhibitor0.951
CYP450 2C9 inhibitorNon-inhibitor0.943
CYP450 2D6 inhibitorNon-inhibitor0.9362
CYP450 2C19 inhibitorNon-inhibitor0.9482
CYP450 3A4 inhibitorNon-inhibitor0.7751
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.98
Ames testNon AMES toxic0.5403
CarcinogenicityNon-carcinogens0.9199
BiodegradationNot ready biodegradable0.6342
Rat acute toxicity2.0891 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9849
hERG inhibition (predictor II)Non-inhibitor0.9121
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
GC-MS Spectrum - GC-MS (2 TMS)GC-MSsplash10-0002-9610000000-d0147d3e28362f91174a
GC-MS Spectrum - GC-MS (3 TMS)GC-MSsplash10-0gbd-4941000000-cee19577c72eecd95aec
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - GC-MSGC-MSsplash10-0002-9610000000-d0147d3e28362f91174a
GC-MS Spectrum - GC-MSGC-MSsplash10-0gbd-4941000000-cee19577c72eecd95aec
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)LC-MS/MSsplash10-00di-0900000000-037d24a7d65676b7e356
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)LC-MS/MSsplash10-00di-0900000000-03e99316bd6c098f5d11
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)LC-MS/MSsplash10-00ea-9800000000-a33c82a1c91f56d372fe
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
1H NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable

Taxonomy

Description
This compound belongs to the class of organic compounds known as histidine and derivatives. These are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Histidine and derivatives
Alternative Parents
L-alpha-amino acids / 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
Histidine or derivatives / Alpha-amino acid / L-alpha-amino acid / Imidazolyl carboxylic acid derivative / Aralkylamine / N-substituted imidazole / Azole / Imidazole / Heteroaromatic compound / Amino acid
show 16 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
non-proteinogenic L-alpha-amino acid, L-histidine derivative (CHEBI:50599)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Structural constituent of cytoskeleton
Specific Function
Actins are highly conserved proteins that are involved in various types of cell motility and are ubiquitously expressed in all eukaryotic cells.
Gene Name
ACTA1
Uniprot ID
P68133
Uniprot Name
Actin, alpha skeletal muscle
Molecular Weight
42050.67 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
  3. 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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on November 09, 2017 03:38