Identification

Generic Name
CHROMOPHORE (HIS-TYR-GLY)
DrugBank Accession Number
DB04667
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 354.34
Monoisotopic: 354.120229025
Chemical Formula
C17H16N5O4
Synonyms
Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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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 / P-quinomethanes / Imidazolyl carboxylic acids and derivatives / Aralkylamines / N-substituted imidazoles / Heteroaromatic compounds / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds
show 5 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 20 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
XQYFXZGKDDMSCJ-ZDUSSCGKSA-M
InChI
InChI=1S/C17H17N5O4/c18-13(6-11-7-19-9-20-11)16-21-14(17(26)22(16)8-15(24)25)5-10-1-3-12(23)4-2-10/h1-5,7,9,13,26H,6,8,18H2,(H,19,20)(H,24,25)/p-1/t13-/m0/s1
IUPAC Name
2-{2-[(1S)-1-amino-2-(1H-imidazol-5-yl)ethyl]-5-hydroxy-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-1H-imidazol-1-yl}acetate
SMILES
[H][C@](N)(CC1=CN=CN1)C1=NC(C=C2C=CC(=O)C=C2)=C(O)N1CC([O-])=O

References

General References
Not Available
PubChem Compound
131704285
PubChem Substance
46504747
ChemSpider
25057729
PDBe Ligand
CR8
PDB Entries
1zux / 2ddc / 2ddd / 2gw3 / 3p8u / 3s05 / 3tmr / 3tmt / 4dxm / 4dxn
show 17 more

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 Solubility0.797 mg/mLALOGPS
logP0.25ALOGPS
logP-2.1ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)3.56ChemAxon
pKa (Strongest Basic)7.88ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area149.95 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity105.94 m3·mol-1ChemAxon
Polarizability34.81 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
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

Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52