BENZYL 6-BENZYL-5,7-DIOXO-6,7-DIHYDRO-5H-[1,3]THIAZOLO[3,2-C]PYRIMIDINE-2-CARBOXYLATE
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Identification
- Generic Name
- BENZYL 6-BENZYL-5,7-DIOXO-6,7-DIHYDRO-5H-[1,3]THIAZOLO[3,2-C]PYRIMIDINE-2-CARBOXYLATE
- DrugBank Accession Number
- DB08561
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 392.428
Monoisotopic: 392.0830777 - Chemical Formula
- C21H16N2O4S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCollagenase 3 Not Available Humans - 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 benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzyloxycarbonyls
- Direct Parent
- Benzyloxycarbonyls
- Alternative Parents
- Thiazolecarboxylic acids and derivatives / Pyrimidones / Vinylogous amides / Heteroaromatic compounds / Ureas / Lactams / Carboxylic acid esters / Monocarboxylic acids and derivatives / Azacyclic compounds / Organopnictogen compounds show 4 more
- Substituents
- Aromatic heteropolycyclic compound / Azacycle / Azole / Benzyloxycarbonyl / Carboxylic acid derivative / Carboxylic acid ester / Heteroaromatic compound / Hydrocarbon derivative / Lactam / Monocarboxylic acid or derivatives 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
- PLBINCOCFGQAJM-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H16N2O4S/c24-18-11-19-23(21(26)22(18)12-15-7-3-1-4-8-15)13-17(28-19)20(25)27-14-16-9-5-2-6-10-16/h1-11,13H,12,14H2
- IUPAC Name
- benzyl 6-benzyl-5,7-dioxo-5H,6H,7H-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylate
- SMILES
- O=C(OCC1=CC=CC=C1)C1=CN2C(S1)=CC(=O)N(CC1=CC=CC=C1)C2=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9896504
- PubChem Substance
- 99445032
- ChemSpider
- 8072169
- BindingDB
- 50234334
- ChEMBL
- CHEMBL409536
- ZINC
- ZINC000029133346
- PDBe Ligand
- SP6
- PDB Entries
- 2ow9
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 0.0176 mg/mL ALOGPS logP 3.17 ALOGPS logP 3.96 Chemaxon logS -4.4 ALOGPS pKa (Strongest Basic) -5.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 66.92 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 116.68 m3·mol-1 Chemaxon Polarizability 39.88 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.7774 Blood Brain Barrier + 0.9688 Caco-2 permeable - 0.5752 P-glycoprotein substrate Non-substrate 0.7257 P-glycoprotein inhibitor I Non-inhibitor 0.7775 P-glycoprotein inhibitor II Non-inhibitor 0.8096 Renal organic cation transporter Non-inhibitor 0.6923 CYP450 2C9 substrate Non-substrate 0.7464 CYP450 2D6 substrate Non-substrate 0.8422 CYP450 3A4 substrate Non-substrate 0.6229 CYP450 1A2 substrate Inhibitor 0.5609 CYP450 2C9 inhibitor Inhibitor 0.5672 CYP450 2D6 inhibitor Non-inhibitor 0.8911 CYP450 2C19 inhibitor Inhibitor 0.5842 CYP450 3A4 inhibitor Non-inhibitor 0.736 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8078 Ames test Non AMES toxic 0.7169 Carcinogenicity Non-carcinogens 0.9053 Biodegradation Ready biodegradable 0.6913 Rat acute toxicity 2.1747 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9709 hERG inhibition (predictor II) Non-inhibitor 0.7326
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets

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1. DetailsCollagenase 3
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Plays a role in the degradation of extracellular matrix proteins including fibrillar collagen, fibronectin, TNC and ACAN. Cleaves triple helical collagens, including type I, type II and type III co...
- Gene Name
- MMP13
- Uniprot ID
- P45452
- Uniprot Name
- Collagenase 3
- Molecular Weight
- 53819.32 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 21:32 / Updated at June 12, 2020 16:52