NAV

Chromophore (Gly-Tyr-Gly)

Identification

Name
Chromophore (Gly-Tyr-Gly)
Accession Number
DB04567
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Similar Structures
Weight
Average: 319.3126
Monoisotopic: 319.116820669
Chemical Formula
C15H17N3O5
Synonyms
Not Available

Pharmacology

Pharmacology
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Indication
Not Available
Contraindications & Blackbox Warnings
Contraindications
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
Medicalerrors
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Toxicity
Not Available
Affected organisms
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
Classification
Not classified

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
UZCDFHUXSDKGEZ-NGDPAIJVSA-N
InChI
InChI=1S/C15H17N3O5/c1-8(19)13(16)14-17-11(15(23)18(14)7-12(21)22)6-9-2-4-10(20)5-3-9/h2-6,8,13,19-20H,7,16H2,1H3,(H,21,22)/b11-6-/t8-,13+/m1/s1
IUPAC Name
2-[(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-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)[C@@]([H])(C)O)C1=CC=C(O)C=C1

References

General References
Not Available
PubChem Compound
49866829
PubChem Substance
46505142
ChemSpider
25057044
ZINC
ZINC000058631965
PDBe Ligand
CRO
PDB Entries
1b9c / 1c4f / 1ema / 1emb / 1emg / 1huy / 1jby / 1jbz / 1jc0 / 1jc1 …
show 252 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 Solubility0.392 mg/mLALOGPS
logP-0.54ALOGPS
logP-2.8ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)3.36ChemAxon
pKa (Strongest Basic)7.55ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area136.45 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity81.89 m3·mol-1ChemAxon
Polarizability32.02 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8406
Blood Brain Barrier-0.5857
Caco-2 permeable-0.7233
P-glycoprotein substrateSubstrate0.7141
P-glycoprotein inhibitor INon-inhibitor0.9429
P-glycoprotein inhibitor IINon-inhibitor0.9577
Renal organic cation transporterNon-inhibitor0.8234
CYP450 2C9 substrateNon-substrate0.7246
CYP450 2D6 substrateNon-substrate0.8362
CYP450 3A4 substrateNon-substrate0.5858
CYP450 1A2 substrateNon-inhibitor0.869
CYP450 2C9 inhibitorNon-inhibitor0.7773
CYP450 2D6 inhibitorNon-inhibitor0.9172
CYP450 2C19 inhibitorNon-inhibitor0.7518
CYP450 3A4 inhibitorNon-inhibitor0.9677
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9407
Ames testNon AMES toxic0.6836
CarcinogenicityNon-carcinogens0.8628
BiodegradationNot ready biodegradable0.976
Rat acute toxicity2.4415 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9395
hERG inhibition (predictor II)Non-inhibitor0.9061
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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 on June 13, 2005 13:24 / Updated on June 12, 2020 16:52