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Chromophore (Gly-Tyr-Gly)

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Identification

Generic Name
Chromophore (Gly-Tyr-Gly)
DrugBank Accession Number
DB04567
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 319.3126
Monoisotopic: 319.116820669
Chemical Formula
C15H17N3O5
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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
Classification
Not classified
Affected organisms
Not Available

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 289 more

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 Solubility0.392 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-MSsplash10-00di-9131000000-b527233c4b6232397704
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0129000000-f17efd19a6ec1ffad449
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0009000000-145afefd5af368512abb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-1029000000-8426839ff24afd8f4f19
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pyr-0291000000-5c8de439f4e3576c80e6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014r-0490000000-11dd36a64da132e46d7d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000j-1970000000-dcde83a80fd56e1babc6
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]-175.81262
predicted
DeepCCS 1.0 (2019)
[M+H]+178.20818
predicted
DeepCCS 1.0 (2019)
[M+Na]+184.864
predicted
DeepCCS 1.0 (2019)

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