Identification
- Generic Name
- Chromophore (Gly-Tyr-Gly)
- DrugBank Accession Number
- DB04567
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Chromophore (Gly-Tyr-Gly) (DB04567)
- Weight
- Average: 319.3126
Monoisotopic: 319.116820669 - Chemical Formula
- C15H17N3O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- 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
- External Links
- 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 284 more
Clinical Trials
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
Property Value Source Water Solubility 0.392 mg/mL ALOGPS logP -0.54 ALOGPS logP -2.8 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 3.36 Chemaxon pKa (Strongest Basic) 7.55 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 136.45 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 81.89 m3·mol-1 Chemaxon Polarizability 32.02 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8406 Blood Brain Barrier - 0.5857 Caco-2 permeable - 0.7233 P-glycoprotein substrate Substrate 0.7141 P-glycoprotein inhibitor I Non-inhibitor 0.9429 P-glycoprotein inhibitor II Non-inhibitor 0.9577 Renal organic cation transporter Non-inhibitor 0.8234 CYP450 2C9 substrate Non-substrate 0.7246 CYP450 2D6 substrate Non-substrate 0.8362 CYP450 3A4 substrate Non-substrate 0.5858 CYP450 1A2 substrate Non-inhibitor 0.869 CYP450 2C9 inhibitor Non-inhibitor 0.7773 CYP450 2D6 inhibitor Non-inhibitor 0.9172 CYP450 2C19 inhibitor Non-inhibitor 0.7518 CYP450 3A4 inhibitor Non-inhibitor 0.9677 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9407 Ames test Non AMES toxic 0.6836 Carcinogenicity Non-carcinogens 0.8628 Biodegradation Not ready biodegradable 0.976 Rat acute toxicity 2.4415 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9395 hERG inhibition (predictor II) Non-inhibitor 0.9061
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00di-9131000000-b527233c4b6232397704 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0129000000-f17efd19a6ec1ffad449 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0009000000-145afefd5af368512abb Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-1029000000-8426839ff24afd8f4f19 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0pyr-0291000000-5c8de439f4e3576c80e6 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014r-0490000000-11dd36a64da132e46d7d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-000j-1970000000-dcde83a80fd56e1babc6 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 175.81262 predictedDeepCCS 1.0 (2019) [M+H]+ 178.20818 predictedDeepCCS 1.0 (2019) [M+Na]+ 184.864 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52