NAV

Dofequidar

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

Identification

Generic Name
Dofequidar
DrugBank Accession Number
DB14067
Background

Dofequidar is an antineoplastic agent.

Type
Small Molecule
Groups
Experimental, Investigational
Structure
3D
Similar Structures
Weight
Average: 481.596
Monoisotopic: 481.23654187
Chemical Formula
C30H31N3O3
Synonyms
  • Dofequidar
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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
UATP-binding cassette sub-family B member 5
inhibitor
Humans
UP-glycoprotein 1
inhibitor
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
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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.
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AmbroxolThe risk or severity of methemoglobinemia can be increased when Dofequidar is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when Dofequidar is combined with Articaine.
BenzocaineThe risk or severity of methemoglobinemia can be increased when Dofequidar is combined with Benzocaine.
Benzyl alcoholThe risk or severity of methemoglobinemia can be increased when Dofequidar is combined with Benzyl alcohol.
BupivacaineThe risk or severity of methemoglobinemia can be increased when Dofequidar is combined with Bupivacaine.
Food Interactions
Not Available

Products

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Product Ingredients
IngredientUNIICASInChI Key
Dofequidar fumarate3DM793MFSE158681-49-3ZGMJYTYLTJFNCS-VQYXCCSOSA-N

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
0BJK6B565B
CAS number
129716-58-1
InChI Key
KLWUUPVJTLHYIM-UHFFFAOYSA-N
InChI
InChI=1S/C30H31N3O3/c34-25(22-36-28-15-7-14-27-26(28)13-8-16-31-27)21-32-17-19-33(20-18-32)30(35)29(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-16,25,29,34H,17-22H2
IUPAC Name
1-{4-[2-hydroxy-3-(quinolin-5-yloxy)propyl]piperazin-1-yl}-2,2-diphenylethan-1-one
SMILES
OC(COC1=CC=CC2=C1C=CC=N2)CN1CCN(CC1)C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1

References

General References
Not Available
ChemSpider
184734
ChEMBL
CHEMBL65067

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
1CompletedTreatmentUnspecified Adult Solid Tumor, Protocol Specific1

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 Solubility0.0199 mg/mLALOGPS
logP3.87ALOGPS
logP3.95Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)14.08Chemaxon
pKa (Strongest Basic)6.73Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area65.9 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity140.14 m3·mol-1Chemaxon
Polarizability52.77 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
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/MSsplash10-001i-0001900000-d1944d7112cf502f88f7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001l-0530900000-26e522913b20e22ab1ca
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03e9-0321900000-212632382a2dc57b74e5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00ll-0935400000-98f628970bbcf9a63dc5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-0950100000-7d3aa6ea169af1436cfd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014l-4910200000-197827d29baad0750efb
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Targets

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Details1. ATP-binding cassette sub-family B member 5
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
Actions
Inhibitor
General Function
Efflux transmembrane transporter activity
Specific Function
Drug efflux transporter present in a number of stem cells that acts as a regulator of cellular differentiation. Able to mediate efflux from cells of the rhodamine dye and of the therapeutic drug do...
Gene Name
ABCB5
Uniprot ID
Q2M3G0
Uniprot Name
ATP-binding cassette sub-family B member 5
Molecular Weight
138639.48 Da
References
  1. Katayama R, Sakashita T, Yanagitani N, Ninomiya H, Horiike A, Friboulet L, Gainor JF, Motoi N, Dobashi A, Sakata S, Tambo Y, Kitazono S, Sato S, Koike S, John Iafrate A, Mino-Kenudson M, Ishikawa Y, Shaw AT, Engelman JA, Takeuchi K, Nishio M, Fujita N: P-glycoprotein Mediates Ceritinib Resistance in Anaplastic Lymphoma Kinase-rearranged Non-small Cell Lung Cancer. EBioMedicine. 2015 Dec 12;3:54-66. doi: 10.1016/j.ebiom.2015.12.009. eCollection 2016 Jan. [Article]
Details2. P-glycoprotein 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
Actions
Inhibitor
General Function
Xenobiotic-transporting atpase activity
Specific Function
Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells.
Gene Name
ABCB1
Uniprot ID
P08183
Uniprot Name
Multidrug resistance protein 1
Molecular Weight
141477.255 Da
References
  1. Shukla S, Ohnuma S, Ambudkar SV: Improving cancer chemotherapy with modulators of ABC drug transporters. Curr Drug Targets. 2011 May;12(5):621-30. [Article]
  2. Chung FS, Santiago JS, Jesus MF, Trinidad CV, See MF: Disrupting P-glycoprotein function in clinical settings: what can we learn from the fundamental aspects of this transporter? Am J Cancer Res. 2016 Aug 1;6(8):1583-98. eCollection 2016. [Article]
  3. Chen Z, Takeshita A, Zou P, Liu Z, Kozaka M, You Y, Song S, Ohnishi K, Ohno R: Multidrug resistance P-glycoprotein function of bone marrow hematopoietic cells and the reversal agent effect. J Tongji Med Univ. 1999;19(4):260-3. [Article]

Transporters

Details1. P-glycoprotein 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
Actions
Inhibitor
General Function
Xenobiotic-transporting atpase activity
Specific Function
Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells.
Gene Name
ABCB1
Uniprot ID
P08183
Uniprot Name
Multidrug resistance protein 1
Molecular Weight
141477.255 Da
References
  1. Amin ML: P-glycoprotein Inhibition for Optimal Drug Delivery. Drug Target Insights. 2013 Aug 19;7:27-34. doi: 10.4137/DTI.S12519. [Article]
  2. Chung FS, Santiago JS, Jesus MF, Trinidad CV, See MF: Disrupting P-glycoprotein function in clinical settings: what can we learn from the fundamental aspects of this transporter? Am J Cancer Res. 2016 Aug 1;6(8):1583-98. eCollection 2016. [Article]

Drug created at June 14, 2018 22:29 / Updated at February 21, 2021 18:54