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Chromophore (Met-Tyr-Gly)

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Overview

Structure
DrugBank ID
DB03391
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 (Met-Tyr-Gly)
DrugBank Accession Number
DB03391
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 349.405
Monoisotopic: 349.109626801
Chemical Formula
C16H19N3O4S
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 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
Imidazolyl carboxylic acids and derivatives / 1-hydroxy-2-unsubstituted benzenoids / Imidazolinones / Benzene and substituted derivatives / Amino acids / Sulfenyl compounds / Propargyl-type 1,3-dipolar organic compounds / Monocarboxylic acids and derivatives / Dialkylthioethers / Carboxylic acids
show 8 more
Substituents
1-hydroxy-2-unsubstituted benzenoid / 2-imidazoline / Alpha-amino acid or derivatives / Amidine / Amine / Amino acid / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Carbonyl group
show 24 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
NRAOUAPLRQEFMH-OEMOTLHWSA-N
InChI
InChI=1S/C16H19N3O4S/c1-24-7-6-12(17)15-18-13(16(23)19(15)9-14(21)22)8-10-2-4-11(20)5-3-10/h2-5,8,12,20H,6-7,9,17H2,1H3,(H,21,22)/b13-8-/t12-/m0/s1
IUPAC Name
2-[(4Z)-2-[(1S)-1-amino-3-(methylsulfanyl)propyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid
SMILES
[H]\C(=C1\N=C(N(CC(O)=O)C1=O)[C@@]([H])(N)CCSC)C1=CC=C(O)C=C1

References

General References
Not Available
PubChem Compound
49866789
PubChem Substance
46504636
ChemSpider
25056841
ZINC
ZINC000058631502
PDBe Ligand
CH6
PDB Entries
1xa9 / 1xqm / 2h5q / 2qlg / 3ned / 3nez / 3nf0 / 4kf4 / 4kf5 / 4ohs …
show 12 more

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 Solubility0.133 mg/mLALOGPS
logP0.45ALOGPS
logP-1.5Chemaxon
logS-3.4ALOGPS
pKa (Strongest Acidic)3.48Chemaxon
pKa (Strongest Basic)8.04Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area116.22 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity93.01 m3·mol-1Chemaxon
Polarizability36.33 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9944
Blood Brain Barrier-0.798
Caco-2 permeable-0.6704
P-glycoprotein substrateSubstrate0.8734
P-glycoprotein inhibitor INon-inhibitor0.8419
P-glycoprotein inhibitor IINon-inhibitor0.9081
Renal organic cation transporterNon-inhibitor0.6433
CYP450 2C9 substrateNon-substrate0.7382
CYP450 2D6 substrateNon-substrate0.7822
CYP450 3A4 substrateNon-substrate0.5152
CYP450 1A2 substrateNon-inhibitor0.8649
CYP450 2C9 inhibitorNon-inhibitor0.8203
CYP450 2D6 inhibitorNon-inhibitor0.9049
CYP450 2C19 inhibitorNon-inhibitor0.7253
CYP450 3A4 inhibitorNon-inhibitor0.8619
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9575
Ames testNon AMES toxic0.7311
CarcinogenicityNon-carcinogens0.9287
BiodegradationNot ready biodegradable0.9879
Rat acute toxicity2.6298 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8084
hERG inhibition (predictor II)Non-inhibitor0.8473
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0009000000-5ff5e8fe1137fc188937
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-1229000000-79a3a96d7274768cc76e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ue9-0029000000-e53db04ad197f8f596aa
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4v-0090000000-a4063f1dfe408f5e33ce
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0291000000-bc6db7c46991dad2abd9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000b-4950000000-7b7303da7f49dfc7e938
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]-185.3052
predicted
DeepCCS 1.0 (2019)
[M+H]+187.70079
predicted
DeepCCS 1.0 (2019)
[M+Na]+193.6133
predicted
DeepCCS 1.0 (2019)

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