NAV

Nocodazole

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
3D
Similar Structures
Weight
Average: 301.32
Monoisotopic: 301.052111923
Chemical Formula
C14H11N3O3S
Synonyms
  • Nocodazol
  • Nocodazole
  • Nocodazolum
  • Oncodazole
External IDs
  • R 17,934
  • R 17934
  • R-17934
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UHematopoietic prostaglandin D synthaseNot AvailableHumans
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
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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.
DrugInteraction
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interactions in your software
AmbroxolThe risk or severity of methemoglobinemia can be increased when Nocodazole is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when Nocodazole is combined with Articaine.
BenzocaineThe risk or severity of methemoglobinemia can be increased when Nocodazole is combined with Benzocaine.
Benzyl alcoholThe risk or severity of methemoglobinemia can be increased when Nocodazole is combined with Benzyl alcohol.
BupivacaineThe risk or severity of methemoglobinemia can be increased when Nocodazole is combined with Bupivacaine.
Food Interactions
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
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

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount

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 Solubility0.0184 mg/mLALOGPS
logP2.83ALOGPS
logP3.17Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)9.11Chemaxon
pKa (Strongest Basic)3.34Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area84.08 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity78.39 m3·mol-1Chemaxon
Polarizability30.67 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
MS/MS Spectrum - , positiveLC-MS/MSsplash10-00di-3790000000-449c2492c2ab67a70502
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0009000000-b979c9edf2d3b2f81eac
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0190000000-db0a24fed423d16ee1bb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0092000000-8a7cad319b69b51ba16a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-1090000000-3c7d7361be4e62efc557
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-8eff9434c666e7f8ab36
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gir-0390000000-26de2079ab58d88b1435
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-178.3580507
predicted
DarkChem Lite v0.1.0
[M-H]-162.41026
predicted
DeepCCS 1.0 (2019)
[M+H]+177.9380507
predicted
DarkChem Lite v0.1.0
[M+H]+164.76828
predicted
DeepCCS 1.0 (2019)
[M+Na]+171.35957
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Hematopoietic prostaglandin D synthase
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
  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. [Article]

Drug created at September 15, 2010 21:30 / Updated at February 21, 2021 18:52