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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
SaltsNot Available
Brand namesNot Available
Brand mixturesNot 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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassThiazepines
SubclassPara Thiazepines
Direct parentPara Thiazepines
Alternative parentsTriazoles; Enolates; Polyamines; Enamines; Carboxylic Acids; Aldehydes
Substituents1,2,3-triazole; azole; polyamine; enolate; carboxylic acid derivative; enamine; carboxylic acid; amine; aldehyde; organonitrogen compound
Classification descriptionThis compound belongs to the para thiazepines. These are compounds containing a para thiazepine moiety, which consists of an unsaturated seven-member ring with one nitrogen atom and one sulfur at positions 1 and 4, respectively, as well as two CC double bonds.
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
Property Value Probability
Human Intestinal Absorption + 0.9766
Blood Brain Barrier - 0.8331
Caco-2 permeable - 0.5456
P-glycoprotein substrate Substrate 0.5374
P-glycoprotein inhibitor I Non-inhibitor 0.8294
P-glycoprotein inhibitor II Non-inhibitor 0.9907
Renal organic cation transporter Non-inhibitor 0.9459
CYP450 2C9 substrate Non-substrate 0.6216
CYP450 2D6 substrate Non-substrate 0.831
CYP450 3A4 substrate Non-substrate 0.6582
CYP450 1A2 substrate Non-inhibitor 0.671
CYP450 2C9 substrate Non-inhibitor 0.7148
CYP450 2D6 substrate Non-inhibitor 0.8878
CYP450 2C19 substrate Non-inhibitor 0.6825
CYP450 3A4 substrate Non-inhibitor 0.8794
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7788
Ames test Non AMES toxic 0.5609
Carcinogenicity Non-carcinogens 0.8484
Biodegradation Not ready biodegradable 0.9383
Rat acute toxicity 2.4597 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9757
hERG inhibition (predictor II) Non-inhibitor 0.8806
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.99ALOGPS
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 FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound21158799
PubChem Substance46504939
HETFDT
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