[2-(1-amino-2-hydroxy-propyl)-4-(1H-indol-3-ylmethylene)-5-oxo-4,5-dihydro-imidazol-1-yl]-acetaldehyde
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Identification
- Generic Name
- [2-(1-amino-2-hydroxy-propyl)-4-(1H-indol-3-ylmethylene)-5-oxo-4,5-dihydro-imidazol-1-yl]-acetaldehyde
- DrugBank Accession Number
- DB03914
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 342.3492
Monoisotopic: 342.132805084 - Chemical Formula
- C17H18N4O4
- Synonyms
- Not Available
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
- 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
- COQNVMWLDCUFMG-HNGJRXCUSA-N
- InChI
- InChI=1S/C17H18N4O4/c1-9(22)15(18)16-20-13(17(25)21(16)8-14(23)24)6-10-7-19-12-5-3-2-4-11(10)12/h2-7,9,15,19,22H,8,18H2,1H3,(H,23,24)/b13-6-/t9-,15+/m1/s1
- IUPAC Name
- 2-[(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(1H-indol-3-yl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid
- SMILES
- [H]\C(C1=CNC2=CC=CC=C12)=C1\N=C(N(CC(O)=O)C1=O)[C@@]([H])(N)[C@@]([H])(C)O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 49867414
- PubChem Substance
- 46508442
- ChemSpider
- 25058714
- ZINC
- ZINC000058649799
- PDBe Ligand
- CRF
- PDB Entries
- 1cv7 / 1oxd / 1oxe / 2q57 / 2wsn / 2wso / 2ydz / 3gex / 3i19 / 3la1 … show 18 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 0.141 mg/mL ALOGPS logP 0.06 ALOGPS logP -2.4 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 3.54 Chemaxon pKa (Strongest Basic) 7.56 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 132.01 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 90.99 m3·mol-1 Chemaxon Polarizability 35.35 Å3 Chemaxon Number of Rings 3 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 + 0.9834 Blood Brain Barrier + 0.7088 Caco-2 permeable - 0.7032 P-glycoprotein substrate Substrate 0.6954 P-glycoprotein inhibitor I Non-inhibitor 0.9087 P-glycoprotein inhibitor II Non-inhibitor 0.8307 Renal organic cation transporter Non-inhibitor 0.8071 CYP450 2C9 substrate Non-substrate 0.726 CYP450 2D6 substrate Non-substrate 0.8153 CYP450 3A4 substrate Non-substrate 0.5581 CYP450 1A2 substrate Non-inhibitor 0.7637 CYP450 2C9 inhibitor Non-inhibitor 0.7651 CYP450 2D6 inhibitor Non-inhibitor 0.9218 CYP450 2C19 inhibitor Non-inhibitor 0.7188 CYP450 3A4 inhibitor Non-inhibitor 0.9458 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8639 Ames test Non AMES toxic 0.6003 Carcinogenicity Non-carcinogens 0.8804 Biodegradation Not ready biodegradable 0.9949 Rat acute toxicity 2.6097 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.953 hERG inhibition (predictor II) Non-inhibitor 0.8413
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-47da3042429b51d63e08 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0029000000-89ff40ce7ed835e79f7b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-002f-1029000000-f1dc60138841265112b5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0umi-0091000000-661bccf7743a159091a9 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01ox-0090000000-782553c76d53da567839 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0290000000-2ed58bd577d7270a01c3 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]- 179.60435 predictedDeepCCS 1.0 (2019) [M+H]+ 182.14133 predictedDeepCCS 1.0 (2019) [M+Na]+ 189.45798 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52