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Identification
Namenocodazole
Accession NumberDB08313
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
Categories
UNIISH1WY3R615
CAS numberNot Available
WeightAverage: 301.32
Monoisotopic: 301.052111923
Chemical FormulaC14H11N3O3S
InChI KeyInChIKey=KYRVNWMVYQXFEU-UHFFFAOYSA-N
InChI
InChI=1S/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19)
IUPAC Name
methyl N-[6-(thiophene-2-carbonyl)-1H-1,3-benzodiazol-2-yl]carbamate
SMILES
COC(=O)NC1=NC2=CC=C(C=C2N1)C(=O)C1=CC=CS1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzimidazoles
Sub ClassNot Available
Direct ParentBenzimidazoles
Alternative Parents
Substituents
  • Benzimidazole
  • Acetophenone
  • Aryl ketone
  • Thiophene carboxylic acid or derivatives
  • Benzoyl
  • Benzenoid
  • Aminoimidazole
  • Heteroaromatic compound
  • Thiophene
  • Imidazole
  • Azole
  • Ketone
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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+0.9907
Blood Brain Barrier+0.8782
Caco-2 permeable+0.6164
P-glycoprotein substrateNon-substrate0.6441
P-glycoprotein inhibitor INon-inhibitor0.6223
P-glycoprotein inhibitor IINon-inhibitor0.622
Renal organic cation transporterNon-inhibitor0.9022
CYP450 2C9 substrateNon-substrate0.7228
CYP450 2D6 substrateNon-substrate0.8394
CYP450 3A4 substrateNon-substrate0.7098
CYP450 1A2 substrateInhibitor0.9108
CYP450 2C9 inhibitorNon-inhibitor0.9072
CYP450 2D6 inhibitorNon-inhibitor0.9449
CYP450 2C19 inhibitorNon-inhibitor0.9025
CYP450 3A4 inhibitorNon-inhibitor0.931
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8681
Ames testNon AMES toxic0.5877
CarcinogenicityNon-carcinogens0.9155
BiodegradationNot ready biodegradable0.9841
Rat acute toxicity2.3190 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.981
hERG inhibition (predictor II)Non-inhibitor0.8761
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0185 mg/mLALOGPS
logP2.84ALOGPS
logP3.17ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)8.34ChemAxon
pKa (Strongest Basic)3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area84.08 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity78.39 m3·mol-1ChemAxon
Polarizability30.93 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug Interactions
Drug
AcetyldigitoxinAcetyldigitoxin may decrease the cardiotoxic activities of nocodazole.
BevacizumabBevacizumab may increase the cardiotoxic activities of nocodazole.
CabazitaxelThe risk or severity of adverse effects can be increased when Cabazitaxel is combined with nocodazole.
CyclophosphamideCyclophosphamide may increase the cardiotoxic activities of nocodazole.
DeslanosideDeslanoside may decrease the cardiotoxic activities of nocodazole.
DigitoxinDigitoxin may decrease the cardiotoxic activities of nocodazole.
DigoxinDigoxin may decrease the cardiotoxic activities of nocodazole.
DocetaxelThe risk or severity of adverse effects can be increased when Docetaxel is combined with nocodazole.
OuabainOuabain may decrease the cardiotoxic activities of nocodazole.
PaclitaxelThe risk or severity of adverse effects can be increased when Paclitaxel is combined with nocodazole.
TrastuzumabTrastuzumab may increase the cardiotoxic activities of nocodazole.
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Protein homodimerization activity
Specific Function:
Bifunctional enzyme which catalyzes both the conversion of PGH2 to PGD2, a prostaglandin involved in smooth muscle contraction/relaxation and a potent inhibitor of platelet aggregation, and the conjugation of glutathione with a wide range of aryl halides and organic isothiocyanates. Also exhibits low glutathione-peroxidase activity towards cumene hydroperoxide.
Gene Name:
HPGDS
Uniprot ID:
O60760
Molecular Weight:
23343.65 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 ]
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Drug created on September 15, 2010 15:30 / Updated on August 17, 2016 12:24