nocodazole

Identification

Name
nocodazole
Accession Number
DB08313
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
R 17,934 / R-17934
Categories
UNII
SH1WY3R615
CAS number
Not Available
Weight
Average: 301.32
Monoisotopic: 301.052111923
Chemical Formula
C14H11N3O3S
InChI Key
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UHematopoietic prostaglandin D synthaseNot AvailableHuman
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
DrugInteractionDrug group
AcetyldigitoxinAcetyldigitoxin may decrease the cardiotoxic activities of nocodazole.Approved
AcetyldigoxinAcetyldigoxin may decrease the cardiotoxic activities of nocodazole.Experimental
BevacizumabBevacizumab may increase the cardiotoxic activities of nocodazole.Approved, Investigational
CabazitaxelThe risk or severity of adverse effects can be increased when Cabazitaxel is combined with nocodazole.Approved
CyclophosphamideCyclophosphamide may increase the cardiotoxic activities of nocodazole.Approved, Investigational
CymarinCymarin may decrease the cardiotoxic activities of nocodazole.Experimental
DeslanosideDeslanoside may decrease the cardiotoxic activities of nocodazole.Approved
DigitoxinDigitoxin may decrease the cardiotoxic activities of nocodazole.Approved, Investigational
DigoxinDigoxin may decrease the cardiotoxic activities of nocodazole.Approved
Digoxin Immune Fab (Ovine)Digoxin Immune Fab (Ovine) may decrease the cardiotoxic activities of nocodazole.Approved
DocetaxelThe risk or severity of adverse effects can be increased when Docetaxel is combined with nocodazole.Approved, Investigational
GitoformateGitoformate may decrease the cardiotoxic activities of nocodazole.Experimental
Lanatoside CLanatoside C may decrease the cardiotoxic activities of nocodazole.Experimental
MetildigoxinMetildigoxin may decrease the cardiotoxic activities of nocodazole.Experimental
OleandrinOleandrin may decrease the cardiotoxic activities of nocodazole.Experimental, Investigational
OuabainOuabain may decrease the cardiotoxic activities of nocodazole.Approved
PaclitaxelThe risk or severity of adverse effects can be increased when Paclitaxel is combined with nocodazole.Approved, Vet Approved
PeruvosidePeruvoside may decrease the cardiotoxic activities of nocodazole.Experimental
ProscillaridinProscillaridin may decrease the cardiotoxic activities of nocodazole.Experimental
TrastuzumabTrastuzumab may increase the cardiotoxic activities of nocodazole.Approved, Investigational
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Compound
C13719
PubChem Compound
4122
PubChem Substance
99444784
ChemSpider
3979
BindingDB
97233
ChEBI
34892
ChEMBL
CHEMBL9514
HET
NZO
PDB Entries
3ee2 / 5ca1

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 Solubility0.0185 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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
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)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
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
MS/MS Spectrum - , positiveLC-MS/MSsplash10-00di-3790000000-449c2492c2ab67a70502

Taxonomy

Description
This 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).
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzimidazoles
Sub Class
Not Available
Direct Parent
Benzimidazoles
Alternative Parents
Thiophene carboxylic acids and derivatives / Aryl ketones / Benzenoids / Imidazoles / Heteroaromatic compounds / Propargyl-type 1,3-dipolar organic compounds / Carboximidic acids and derivatives / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds
show 2 more
Substituents
Benzimidazole / Thiophene carboxylic acid or derivatives / Aryl ketone / Benzenoid / Azole / Imidazole / Thiophene / Heteroaromatic compound / Ketone / Organic 1,3-dipolar compound
show 11 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
carbamate ester, thiophenes, aromatic ketone, benzimidazoles (CHEBI:34892)

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 con...
Gene Name
HPGDS
Uniprot ID
O60760
Uniprot Name
Hematopoietic prostaglandin D synthase
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]

Drug created on September 15, 2010 15:30 / Updated on November 09, 2017 04:30