Identification
- Generic Name
- Nocodazole
- DrugBank Accession Number
- DB08313
- Background
Nocodazole is an antineoplastic agent which exerts its effect by depolymerizing microtubules.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Nocodazole (DB08313)
- Weight
- Average: 301.32
Monoisotopic: 301.052111923 - Chemical Formula
- C14H11N3O3S
- Synonyms
- Nocodazol
- Nocodazole
- Nocodazolum
- Oncodazole
- External IDs
- R 17,934
- R 17934
- R-17934
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UHematopoietic prostaglandin D synthase Not Available Humans - 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- 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.
Drug Interaction Integrate drug-drug
interactions in your softwareArticaine The risk or severity of methemoglobinemia can be increased when Nocodazole is combined with Articaine. Benzocaine The risk or severity of methemoglobinemia can be increased when Nocodazole is combined with Benzocaine. Benzyl alcohol The risk or severity of methemoglobinemia can be increased when Nocodazole is combined with Benzyl alcohol. Bupivacaine The risk or severity of methemoglobinemia can be increased when Nocodazole is combined with Bupivacaine. Butacaine The risk or severity of methemoglobinemia can be increased when Nocodazole is combined with Butacaine. Butamben The risk or severity of methemoglobinemia can be increased when Nocodazole is combined with Butamben. Capsaicin The risk or severity of methemoglobinemia can be increased when Nocodazole is combined with Capsaicin. Chloroprocaine The risk or severity of methemoglobinemia can be increased when Nocodazole is combined with Chloroprocaine. Cinchocaine The risk or severity of methemoglobinemia can be increased when Nocodazole is combined with Cinchocaine. Cocaine The risk or severity of methemoglobinemia can be increased when Nocodazole is combined with Cocaine. 
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- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- 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
- Aromatic heteropolycyclic compound / Aryl ketone / Azacycle / Azole / Benzenoid / Benzimidazole / Carboximidic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Imidazole show 11 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- carbamate ester, thiophenes, aromatic ketone, benzimidazoles (CHEBI:34892)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- SH1WY3R615
- CAS number
- 31430-18-9
- 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-[5-(thiophene-2-carbonyl)-1H-1,3-benzodiazol-2-yl]carbamate
- SMILES
- COC(=O)NC1=NC2=CC(=CC=C2N1)C(=O)C1=CC=CS1
References
- General References
- Not Available
- External Links
- KEGG Drug
- D05197
- KEGG Compound
- C13719
- PubChem Compound
- 4122
- PubChem Substance
- 99444784
- ChemSpider
- 3979
- BindingDB
- 97233
- ChEBI
- 34892
- ChEMBL
- CHEMBL9514
- ZINC
- ZINC000000056509
- PDBe Ligand
- NZO
- Wikipedia
- Nocodazole
- PDB Entries
- 3ee2 / 5ca1 / 7z2p
Clinical Trials
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
Property Value Source Water Solubility 0.0184 mg/mL ALOGPS logP 2.83 ALOGPS logP 3.17 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 9.11 Chemaxon pKa (Strongest Basic) 3.34 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 84.08 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 78.39 m3·mol-1 Chemaxon Polarizability 30.67 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9907 Blood Brain Barrier + 0.8782 Caco-2 permeable + 0.6164 P-glycoprotein substrate Non-substrate 0.6441 P-glycoprotein inhibitor I Non-inhibitor 0.6223 P-glycoprotein inhibitor II Non-inhibitor 0.622 Renal organic cation transporter Non-inhibitor 0.9022 CYP450 2C9 substrate Non-substrate 0.7228 CYP450 2D6 substrate Non-substrate 0.8394 CYP450 3A4 substrate Non-substrate 0.7098 CYP450 1A2 substrate Inhibitor 0.9108 CYP450 2C9 inhibitor Non-inhibitor 0.9072 CYP450 2D6 inhibitor Non-inhibitor 0.9449 CYP450 2C19 inhibitor Non-inhibitor 0.9025 CYP450 3A4 inhibitor Non-inhibitor 0.931 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8681 Ames test Non AMES toxic 0.5877 Carcinogenicity Non-carcinogens 0.9155 Biodegradation Not ready biodegradable 0.9841 Rat acute toxicity 2.3190 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.981 hERG inhibition (predictor II) Non-inhibitor 0.8761
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available MS/MS Spectrum - , positive LC-MS/MS splash10-00di-3790000000-449c2492c2ab67a70502
Targets
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- Kind
- Protein
- Organism
- Humans
- 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
- 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 21:30 / Updated at February 21, 2021 18:52