NAV

CUDC-101

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
CUDC-101
DrugBank Accession Number
DB12174
Background

CUDC-101 has been used in trials studying the treatment of Cancer, Tumors, Liver Cancer, Breast Cancer, and Gastric Cancer, among others.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 434.496
Monoisotopic: 434.195405333
Chemical Formula
C24H26N4O4
Synonyms
Not Available
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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
Not Available
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
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.
DrugInteraction
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interactions in your software
AcrivastineThe risk or severity of QTc prolongation can be increased when Acrivastine is combined with CUDC-101.
AdenosineThe risk or severity of QTc prolongation can be increased when Adenosine is combined with CUDC-101.
AjmalineThe risk or severity of QTc prolongation can be increased when Ajmaline is combined with CUDC-101.
AlbuterolThe risk or severity of QTc prolongation can be increased when Salbutamol is combined with CUDC-101.
AlfuzosinThe risk or severity of QTc prolongation can be increased when Alfuzosin is combined with CUDC-101.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazanaphthalenes
Sub Class
Benzodiazines
Direct Parent
Quinazolinamines
Alternative Parents
Anisoles / Aniline and substituted anilines / Aminopyrimidines and derivatives / Alkyl aryl ethers / Imidolactams / Heteroaromatic compounds / Hydroxamic acids / Azacyclic compounds / Acetylides / Organic oxides
show 3 more
Substituents
Acetylide / Alkyl aryl ether / Amine / Aminopyrimidine / Aniline or substituted anilines / Anisole / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group
show 15 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
1A7Y9MP123
CAS number
1012054-59-9
InChI Key
PLIVFNIUGLLCEK-UHFFFAOYSA-N
InChI
InChI=1S/C24H26N4O4/c1-3-17-9-8-10-18(13-17)27-24-19-14-22(21(31-2)15-20(19)25-16-26-24)32-12-7-5-4-6-11-23(29)28-30/h1,8-10,13-16,30H,4-7,11-12H2,2H3,(H,28,29)(H,25,26,27)
IUPAC Name
7-({4-[(3-ethynylphenyl)amino]-7-methoxyquinazolin-6-yl}oxy)-N-hydroxyheptanamide
SMILES
COC1=C(OCCCCCCC(=O)NO)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1

References

General References
Not Available
PubChem Compound
24756910
PubChem Substance
347828462
ChemSpider
24650802
BindingDB
50307768
ChEMBL
CHEMBL598797
ZINC
ZINC000043196377
Wikipedia
Histone_deacetylase_inhibitor

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentBreast Cancer / Gastric Cancer / Head And Neck Cancer / Liver Cancer / Non-Small Cell Lung Cancer (NSCLC)1
1CompletedTreatmentHead And Neck Cancer1
1CompletedTreatmentTumor1
1TerminatedTreatmentCancer1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00476 mg/mLALOGPS
logP3.6ALOGPS
logP3.82Chemaxon
logS-5ALOGPS
pKa (Strongest Acidic)8.91Chemaxon
pKa (Strongest Basic)4.66Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area105.6 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity118.63 m3·mol-1Chemaxon
Polarizability48.17 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f89-4304900000-6b457f9c93effa7b163e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ue9-0000900000-7f9e77bd4e416a23fb59
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fdo-3569600000-958f90f59806a8484a84
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-5309500000-20aaa7b7a51c8ee06491
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0596-9462200000-7ffc4db15f088c8893a9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-002o-7194100000-b750aa7250ae7c4a9c8c
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]-214.9871313
predicted
DarkChem Lite v0.1.0
[M-H]-204.08894
predicted
DeepCCS 1.0 (2019)
[M+H]+214.6534313
predicted
DarkChem Lite v0.1.0
[M+H]+206.44695
predicted
DeepCCS 1.0 (2019)
[M+Na]+214.8410313
predicted
DarkChem Lite v0.1.0
[M+Na]+214.10527
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:32 / Updated at June 12, 2020 16:53