TERT-BUTYL {2-[(1,3-THIAZOL-2-YLAMINO)CARBONYL]PYRIDIN-3-YL}CARBAMATE
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Identification
- Generic Name
- TERT-BUTYL {2-[(1,3-THIAZOL-2-YLAMINO)CARBONYL]PYRIDIN-3-YL}CARBAMATE
- DrugBank Accession Number
- DB07902
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 320.367
Monoisotopic: 320.094311088 - Chemical Formula
- C14H16N4O3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMethionine aminopeptidase 1 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 pyridinecarboxylic acids and derivatives. These are compounds containing a pyridine ring bearing a carboxylic acid group or a derivative thereof.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyridines and derivatives
- Sub Class
- Pyridinecarboxylic acids and derivatives
- Direct Parent
- Pyridinecarboxylic acids and derivatives
- Alternative Parents
- 2-heteroaryl carboxamides / Vinylogous amides / Thiazoles / Heteroaromatic compounds / Carbamate esters / Secondary carboxylic acid amides / Organic carbonic acids and derivatives / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds show 3 more
- Substituents
- 2-heteroaryl carboxamide / Aromatic heteromonocyclic compound / Azacycle / Azole / Carbamic acid ester / Carbonic acid derivative / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound show 11 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- QBMYJIFXSXKPFS-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H16N4O3S/c1-14(2,3)21-13(20)17-9-5-4-6-15-10(9)11(19)18-12-16-7-8-22-12/h4-8H,1-3H3,(H,17,20)(H,16,18,19)
- IUPAC Name
- tert-butyl N-{2-[(1,3-thiazol-2-yl)carbamoyl]pyridin-3-yl}carbamate
- SMILES
- CC(C)(C)OC(=O)NC1=C(N=CC=C1)C(=O)NC1=NC=CS1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11809364
- PubChem Substance
- 99444373
- ChemSpider
- 9984029
- BindingDB
- 17847
- ChEMBL
- CHEMBL327579
- ZINC
- ZINC000013521832
- PDBe Ligand
- HM4
- PDB Entries
- 2nq6
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 0.0242 mg/mL ALOGPS logP 2.34 ALOGPS logP 2.49 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 10.27 Chemaxon pKa (Strongest Basic) 0.16 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 93.21 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 84.04 m3·mol-1 Chemaxon Polarizability 32.61 Å3 Chemaxon Number of Rings 2 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 + 0.7993 Blood Brain Barrier - 0.5392 Caco-2 permeable - 0.6261 P-glycoprotein substrate Non-substrate 0.6551 P-glycoprotein inhibitor I Inhibitor 0.61 P-glycoprotein inhibitor II Non-inhibitor 0.6766 Renal organic cation transporter Non-inhibitor 0.9593 CYP450 2C9 substrate Non-substrate 0.754 CYP450 2D6 substrate Non-substrate 0.828 CYP450 3A4 substrate Non-substrate 0.5746 CYP450 1A2 substrate Inhibitor 0.5185 CYP450 2C9 inhibitor Inhibitor 0.6537 CYP450 2D6 inhibitor Non-inhibitor 0.9238 CYP450 2C19 inhibitor Inhibitor 0.6751 CYP450 3A4 inhibitor Inhibitor 0.5746 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8055 Ames test Non AMES toxic 0.684 Carcinogenicity Non-carcinogens 0.8503 Biodegradation Not ready biodegradable 0.9777 Rat acute toxicity 2.5528 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9969 hERG inhibition (predictor II) Non-inhibitor 0.7557
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4i-9340000000-47ab607dbd5948e7efea Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-01b9-0594000000-8bf1c51d887d517294d8 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0960000000-95629257b4f4ae6fe1cc Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-1923000000-0fb3717d393249dd45d2 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00dj-1960000000-8e7ae91a6d21cbe8ff6a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014r-0910000000-1755b6b68e0c2ea5686a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-066r-5900000000-3ffac7ffb06c3e49df23 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]- 169.71269 predictedDeepCCS 1.0 (2019) [M+H]+ 172.07068 predictedDeepCCS 1.0 (2019) [M+Na]+ 178.62419 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMethionine aminopeptidase 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Metalloexopeptidase activity
- Specific Function
- Cotranslationally removes the N-terminal methionine from nascent proteins. The N-terminal methionine is often cleaved when the second residue in the primary sequence is small and uncharged (Met-Ala...
- Gene Name
- METAP1
- Uniprot ID
- P53582
- Uniprot Name
- Methionine aminopeptidase 1
- Molecular Weight
- 43214.885 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 21:26 / Updated at June 12, 2020 16:52