1-[(3S)-5-PHENYL-3-THIOPHEN-2-YL-3H-1,4-BENZODIAZEPIN-2-YL]AZETIDIN-3-OL
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Identification
- Generic Name
- 1-[(3S)-5-PHENYL-3-THIOPHEN-2-YL-3H-1,4-BENZODIAZEPIN-2-YL]AZETIDIN-3-OL
- DrugBank Accession Number
- DB08698
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 373.471
Monoisotopic: 373.124882935 - Chemical Formula
- C22H19N3OS
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlutamate racemase Not Available Helicobacter pylori (strain J99 / ATCC 700824) - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzodiazepines
- Sub Class
- 1,4-benzodiazepines
- Direct Parent
- 1,4-benzodiazepines
- Alternative Parents
- Imidolactams / Benzene and substituted derivatives / Thiophenes / Heteroaromatic compounds / Secondary alcohols / Ketimines / Azetidines / Propargyl-type 1,3-dipolar organic compounds / Carboxamidines / Azacyclic compounds show 2 more
- Substituents
- 1,4-benzodiazepine / Alcohol / Amidine / Aromatic heteropolycyclic compound / Azacycle / Azetidine / Benzenoid / Carboxylic acid amidine / Heteroaromatic compound / Hydrocarbon derivative show 13 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BKSGACYTXOQQNI-OAQYLSRUSA-N
- InChI
- InChI=1S/C22H19N3OS/c26-16-13-25(14-16)22-21(19-11-6-12-27-19)24-20(15-7-2-1-3-8-15)17-9-4-5-10-18(17)23-22/h1-12,16,21,26H,13-14H2/t21-/m1/s1
- IUPAC Name
- 1-[(3S)-5-phenyl-3-(thiophen-2-yl)-3H-1,4-benzodiazepin-2-yl]azetidin-3-ol
- SMILES
- [H][C@@]1(N=C(C2=CC=CC=C2)C2=CC=CC=C2N=C1N1CC(O)C1)C1=CC=CS1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25113120
- PubChem Substance
- 99445169
- ChemSpider
- 25058572
- ZINC
- ZINC000053194178
- PDBe Ligand
- VGA
- PDB Entries
- 2w4i
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 0.0063 mg/mL ALOGPS logP 3.6 ALOGPS logP 4.07 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 14.76 Chemaxon pKa (Strongest Basic) 3.82 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 48.19 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 109.61 m3·mol-1 Chemaxon Polarizability 40.61 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9932 Blood Brain Barrier + 0.939 Caco-2 permeable + 0.5069 P-glycoprotein substrate Substrate 0.7447 P-glycoprotein inhibitor I Non-inhibitor 0.5585 P-glycoprotein inhibitor II Inhibitor 0.6053 Renal organic cation transporter Non-inhibitor 0.5121 CYP450 2C9 substrate Non-substrate 0.6156 CYP450 2D6 substrate Non-substrate 0.7168 CYP450 3A4 substrate Substrate 0.5297 CYP450 1A2 substrate Inhibitor 0.6979 CYP450 2C9 inhibitor Non-inhibitor 0.6458 CYP450 2D6 inhibitor Non-inhibitor 0.6354 CYP450 2C19 inhibitor Inhibitor 0.511 CYP450 3A4 inhibitor Non-inhibitor 0.7167 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6351 Ames test Non AMES toxic 0.5941 Carcinogenicity Non-carcinogens 0.8519 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5027 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.983 hERG inhibition (predictor II) Non-inhibitor 0.5442
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0009000000-adf7f6a7b9a6984a4e31 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0009000000-be4b7b3b159ab7575342 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0009000000-a2b765e40e44c854b58e Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0009000000-7ee379fae64d2ed5ef57 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014j-2219000000-fb2bfa37062441f97a5f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-002e-9063000000-e2c61022145dbd40e9de 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]- 177.33424 predictedDeepCCS 1.0 (2019) [M+H]+ 179.69574 predictedDeepCCS 1.0 (2019) [M+Na]+ 186.14238 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGlutamate racemase
- Kind
- Protein
- Organism
- Helicobacter pylori (strain J99 / ATCC 700824)
- Pharmacological action
- Unknown
- General Function
- Glutamate racemase activity
- Specific Function
- Provides the (R)-glutamate required for cell wall biosynthesis.
- Gene Name
- murI
- Uniprot ID
- Q9ZLT0
- Uniprot Name
- Glutamate racemase
- Molecular Weight
- 28502.97 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:34 / Updated at June 12, 2020 16:52