NAV

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

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
3D
Similar Structures
Weight
Average: 320.367
Monoisotopic: 320.094311088
Chemical Formula
C14H16N4O3S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Adverse Effects
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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
PubChem Compound
11809364
PubChem Substance
99444373
ChemSpider
9984029
BindingDB
17847
ChEMBL
CHEMBL327579
ZINC
ZINC000013521832
PDBe Ligand
HM4
PDB Entries
2nq6

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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)10.27Chemaxon
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-MSsplash10-0a4i-9340000000-47ab607dbd5948e7efea
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01b9-0594000000-8bf1c51d887d517294d8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0960000000-95629257b4f4ae6fe1cc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-1923000000-0fb3717d393249dd45d2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dj-1960000000-8e7ae91a6d21cbe8ff6a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014r-0910000000-1755b6b68e0c2ea5686a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-066r-5900000000-3ffac7ffb06c3e49df23
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-169.71269
predicted
DeepCCS 1.0 (2019)
[M+H]+172.07068
predicted
DeepCCS 1.0 (2019)
[M+Na]+178.62419
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Methionine 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
  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. [Article]

Drug created at September 15, 2010 21:26 / Updated at June 12, 2020 16:52