TERT-BUTYL {2-[(1,3-THIAZOL-2-YLAMINO)CARBONYL]PYRIDIN-3-YL}CARBAMATE

Identification

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Name
TERT-BUTYL {2-[(1,3-THIAZOL-2-YLAMINO)CARBONYL]PYRIDIN-3-YL}CARBAMATE
Accession Number
DB07902
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 320.367
Monoisotopic: 320.094311088
Chemical Formula
C14H16N4O3S
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UMethionine aminopeptidase 1Not AvailableHumans
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
11809364
PubChem Substance
99444373
ChemSpider
9984029
BindingDB
17847
ChEMBL
CHEMBL327579
HET
HM4
PDB Entries
2nq6

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility0.0242 mg/mLALOGPS
logP2.34ALOGPS
logP2.49ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)8.21ChemAxon
pKa (Strongest Basic)0.16ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area93.21 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity84.04 m3·mol-1ChemAxon
Polarizability32.61 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.7993
Blood Brain Barrier-0.5392
Caco-2 permeable-0.6261
P-glycoprotein substrateNon-substrate0.6551
P-glycoprotein inhibitor IInhibitor0.61
P-glycoprotein inhibitor IINon-inhibitor0.6766
Renal organic cation transporterNon-inhibitor0.9593
CYP450 2C9 substrateNon-substrate0.754
CYP450 2D6 substrateNon-substrate0.828
CYP450 3A4 substrateNon-substrate0.5746
CYP450 1A2 substrateInhibitor0.5185
CYP450 2C9 inhibitorInhibitor0.6537
CYP450 2D6 inhibitorNon-inhibitor0.9238
CYP450 2C19 inhibitorInhibitor0.6751
CYP450 3A4 inhibitorInhibitor0.5746
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8055
Ames testNon AMES toxic0.684
CarcinogenicityNon-carcinogens0.8503
BiodegradationNot ready biodegradable0.9777
Rat acute toxicity2.5528 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9969
hERG inhibition (predictor II)Non-inhibitor0.7557
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Pyridine carboxylic acid or derivatives / 2-heteroaryl carboxamide / Azole / Thiazole / Carbamic acid ester / Vinylogous amide / Heteroaromatic compound / Carboxamide group / Carbonic acid derivative / Secondary carboxylic acid amide
show 11 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

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
  1. 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. [PubMed:10592235]

Drug created on September 15, 2010 15:26 / Updated on December 02, 2019 07:56