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Identification
Name7-(1-Methyl-1,2,3-Triazol-4-Yl)-6-Formyl-2,7-Dihydro-[1,4]Thiazepine-3-Carboxylic Acid, Brl42715, C6-(N1-Methyl-1,2,3-Triazolylmethylene)Penem
Accession NumberDB02816  (EXPT01416)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 266.276
Monoisotopic: 266.047360896
Chemical FormulaC10H10N4O3S
InChI KeyBCPHJDLBOJMWOD-SECBINFHSA-N
InChI
InChI=1S/C10H10N4O3S/c1-14-3-7(12-13-14)9-6(4-15)2-11-8(5-18-9)10(16)17/h2-5,9,11H,1H3,(H,16,17)/t9-/m1/s1
IUPAC Name
(7R)-6-formyl-7-(1-methyl-1H-1,2,3-triazol-4-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid
SMILES
CN1C=C(N=N1)[C@@H]1SC=C(NC=C1C=O)C(O)=O
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Para-thiazepine
  • Vinylogous thioester
  • Heteroaromatic compound
  • Vinylogous amide
  • 1,2,3-triazole
  • Azole
  • Thioenolether
  • Azacycle
  • Organoheterocyclic compound
  • Thioether
  • Monocarboxylic acid or derivatives
  • Enamine
  • Carboxylic acid
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Aldehyde
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9766
Blood Brain Barrier-0.8331
Caco-2 permeable-0.5456
P-glycoprotein substrateSubstrate0.5374
P-glycoprotein inhibitor INon-inhibitor0.8294
P-glycoprotein inhibitor IINon-inhibitor0.9907
Renal organic cation transporterNon-inhibitor0.9459
CYP450 2C9 substrateNon-substrate0.6216
CYP450 2D6 substrateNon-substrate0.831
CYP450 3A4 substrateNon-substrate0.6582
CYP450 1A2 substrateNon-inhibitor0.671
CYP450 2C9 substrateNon-inhibitor0.7148
CYP450 2D6 substrateNon-inhibitor0.8878
CYP450 2C19 substrateNon-inhibitor0.6825
CYP450 3A4 substrateNon-inhibitor0.8794
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7788
Ames testNon AMES toxic0.5609
CarcinogenicityNon-carcinogens0.8484
BiodegradationNot ready biodegradable0.9383
Rat acute toxicity2.4597 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9757
hERG inhibition (predictor II)Non-inhibitor0.8806
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.99 mg/mLALOGPS
logP-0.1ALOGPS
logP-0.8ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)3.88ChemAxon
pKa (Strongest Basic)0.16ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area97.11 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity77.74 m3·mol-1ChemAxon
Polarizability25.39 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Beta-lactamase

Kind: protein

Organism: Enterobacter cloacae

Pharmacological action: unknown

Components

Name UniProt ID Details
Beta-lactamase P05364 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:19