Identification
- Generic Name
- 1-Methylhistidine
- DrugBank Accession Number
- DB04151
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 1-Methylhistidine (DB04151)
- Weight
- Average: 169.1811
Monoisotopic: 169.085126611 - Chemical Formula
- C7H11N3O2
- Synonyms
- (2S)-2-amino-3-(1-methyl-1H-imidazol-4-yl)propanoic acid
- 1-methyl-L-histidine
- N(tele)-methyl-L-histidine
- Pi-methylhistidine
- External IDs
- NSC-524367
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UActin, alpha skeletal muscle Not Available Humans - 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
Pathway Category Histidine Metabolism Metabolic Histidinemia Disease - 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
- Chemical TaxonomyProvided by Classyfire
- 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
- Alpha-amino acid / Amine / Amino acid / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Azole / Carbonyl group / Carboxylic acid / Heteroaromatic compound show 16 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- non-proteinogenic L-alpha-amino acid, L-histidine derivative (CHEBI:50599)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 583O01BJ32
- CAS number
- 332-80-9
- 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[C@H](N)C(O)=O)=C1
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0000001
- PubChem Compound
- 92105
- PubChem Substance
- 46506613
- ChemSpider
- 83153
- ChEBI
- 50599
- ChEMBL
- CHEMBL1233327
- ZINC
- ZINC000002563973
- PDBe Ligand
- HIC
- PDB Entries
- 1atn / 1c0f / 1c0g / 1dej / 1eqy / 1esv / 1hlu / 1j6z / 1lot / 1ma9 … show 321 more
Clinical Trials
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 6.93 mg/mL ALOGPS logP -3 ALOGPS logP -3.1 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 1.92 Chemaxon pKa (Strongest Basic) 9.25 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 81.14 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 42.39 m3·mol-1 Chemaxon Polarizability 17.11 Å3 Chemaxon Number of Rings 1 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 + 0.8852 Blood Brain Barrier + 0.6827 Caco-2 permeable - 0.59 P-glycoprotein substrate Non-substrate 0.5407 P-glycoprotein inhibitor I Non-inhibitor 0.9866 P-glycoprotein inhibitor II Non-inhibitor 0.9776 Renal organic cation transporter Non-inhibitor 0.8734 CYP450 2C9 substrate Non-substrate 0.8342 CYP450 2D6 substrate Non-substrate 0.8214 CYP450 3A4 substrate Non-substrate 0.7575 CYP450 1A2 substrate Non-inhibitor 0.951 CYP450 2C9 inhibitor Non-inhibitor 0.943 CYP450 2D6 inhibitor Non-inhibitor 0.9362 CYP450 2C19 inhibitor Non-inhibitor 0.9482 CYP450 3A4 inhibitor Non-inhibitor 0.7751 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.98 Ames test Non AMES toxic 0.5403 Carcinogenicity Non-carcinogens 0.9199 Biodegradation Not ready biodegradable 0.6342 Rat acute toxicity 2.0891 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9849 hERG inhibition (predictor II) Non-inhibitor 0.9121
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 141.7709283 predictedDarkChem Lite v0.1.0 [M-H]- 141.5746308 predictedDarkChem Standard v0.1.0 [M-H]- 141.7902283 predictedDarkChem Lite v0.1.0 [M-H]- 141.5524283 predictedDarkChem Lite v0.1.0 [M-H]- 130.75328 predictedDeepCCS 1.0 (2019) [M+H]+ 142.1564283 predictedDarkChem Lite v0.1.0 [M+H]+ 139.2577213 predictedDarkChem Standard v0.1.0 [M+H]+ 142.4003283 predictedDarkChem Lite v0.1.0 [M+H]+ 141.9336283 predictedDarkChem Lite v0.1.0 [M+H]+ 133.39885 predictedDeepCCS 1.0 (2019) [M+Na]+ 141.5433283 predictedDarkChem Lite v0.1.0 [M+Na]+ 141.6539283 predictedDarkChem Lite v0.1.0 [M+Na]+ 141.5417283 predictedDarkChem Lite v0.1.0 [M+Na]+ 141.4868283 predictedDarkChem Lite v0.1.0 [M+Na]+ 142.32167 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- 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