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CHROMOPHORE (ASP-TYR-GLY)

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Overview

Structure
DrugBank ID
DB04686
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
CHROMOPHORE (ASP-TYR-GLY)
DrugBank Accession Number
DB04686
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 333.2961
Monoisotopic: 333.096085227
Chemical Formula
C15H15N3O6
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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Beta amino acids and derivatives
Alternative Parents
Alpha amino acids and derivatives / Imidazolyl carboxylic acids and derivatives / 1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / Dicarboxylic acids and derivatives / Imidazolinones / Amino acids / Carboxylic acids / Carboximidamides / Carboxamidines
show 7 more
Substituents
1-hydroxy-2-unsubstituted benzenoid / 2-imidazoline / Alpha-amino acid or derivatives / Amidine / Amine / Amino acid / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Beta amino acid or derivatives
show 21 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
PGTRRWBPGBMHIF-QIMWGGGBSA-N
InChI
InChI=1S/C15H15N3O6/c16-10(6-12(20)21)14-17-11(15(24)18(14)7-13(22)23)5-8-1-3-9(19)4-2-8/h1-5,10,19H,6-7,16H2,(H,20,21)(H,22,23)/b11-5-/t10-/m0/s1
IUPAC Name
(3S)-3-amino-3-[(4Z)-1-(carboxymethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-2-yl]propanoic acid
SMILES
[H]\C(=C1\N=C(N(CC(O)=O)C1=O)[C@@]([H])(N)CC(O)=O)C1=CC=C(O)C=C1

References

General References
Not Available
PubChem Compound
49866928
PubChem Substance
46504775
ChemSpider
25057237
ZINC
ZINC000058632479
PDBe Ligand
DYG
PDB Entries
1xss / 2pxs / 2pxw

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 Solubility0.254 mg/mLALOGPS
logP-1.5ALOGPS
logP-3.1Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)2.91Chemaxon
pKa (Strongest Basic)8.14Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area153.52 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity81.96 m3·mol-1Chemaxon
Polarizability32.09 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-000i-9242000000-acef467ba9ecb974134f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0159-0009000000-ac486c9c510f04575378
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-1059000000-6ed28752758428f63bb2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0049000000-e60b9366d6498c5eb171
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-002f-0090000000-2b3cabce45ec6b0558ec
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052o-2391000000-395de1efd9d5b6b16664
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000j-3940000000-9d914eaa998f9702cdd0
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]-181.54774
predicted
DeepCCS 1.0 (2019)
[M+H]+183.94331
predicted
DeepCCS 1.0 (2019)
[M+Na]+189.85585
predicted
DeepCCS 1.0 (2019)

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