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

Identification

Name
Dofequidar
Accession Number
DB14067
Type
Small Molecule
Groups
Experimental, Investigational
Description

Dofequidar is an antineoplastic agent.

Structure
Thumb
Synonyms
Not Available
Product Ingredients
IngredientUNIICASInChI Key
Dofequidar fumarate3DM793MFSE158681-49-3ZGMJYTYLTJFNCS-VQYXCCSOSA-N
Categories
UNII
0BJK6B565B
CAS number
129716-58-1
Weight
Average: 481.596
Monoisotopic: 481.23654187
Chemical Formula
C30H31N3O3
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UATP-binding cassette sub-family B member 5
inhibitor
Human
UMultidrug resistance protein 1
inhibitor
Human
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
DrugInteraction
AcebutololThe serum concentration of Acebutolol can be increased when it is combined with Dofequidar.
Acetylsalicylic acidThe serum concentration of Acetylsalicylic acid can be increased when it is combined with Dofequidar.
AlitretinoinThe serum concentration of Alitretinoin can be increased when it is combined with Dofequidar.
AmitriptylineThe serum concentration of Amitriptyline can be increased when it is combined with Dofequidar.
Ascorbic acidThe serum concentration of Ascorbic acid can be increased when it is combined with Dofequidar.
BetamethasoneThe serum concentration of Betamethasone can be increased when it is combined with Dofequidar.
CarbamazepineThe serum concentration of Carbamazepine can be increased when it is combined with Dofequidar.
ChlorambucilThe serum concentration of Chlorambucil can be increased when it is combined with Dofequidar.
ChloroquineThe serum concentration of Chloroquine can be increased when it is combined with Dofequidar.
ChlorpromazineThe serum concentration of Chlorpromazine can be increased when it is combined with Dofequidar.
Food Interactions
Not Available

References

General References
Not Available
External Links
ChemSpider
184734
ChEMBL
CHEMBL65067

Clinical Trials

Clinical Trials
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
Not Available

Taxonomy

Classification
Not classified

Targets

Kind
Protein
Organism
Human
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. [PubMed:26870817]
Kind
Protein
Organism
Human
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. [PubMed:21039338]
  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. [PubMed:27648351]
  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. [PubMed:12938512]

Drug created on June 14, 2018 16:29 / Updated on October 01, 2018 16:56