ME-344

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

Identification

Generic Name
ME-344
DrugBank Accession Number
DB13062
Background

ME-344 has been used in trials studying the treatment of Solid Tumors.

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 348.398
Monoisotopic: 348.136159124
Chemical Formula
C22H20O4
Synonyms
Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as isoflavanols. These are polycyclic compounds containing a hydroxylated isoflavan skeleton.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Isoflavonoids
Sub Class
Isoflavans
Direct Parent
Isoflavanols
Alternative Parents
Hydroxyisoflavonoids / Neoflavans / Stilbenes / 1-benzopyrans / Alkyl aryl ethers / 1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / Oxacyclic compounds / Hydrocarbon derivatives
Substituents
1-benzopyran / 1-hydroxy-2-unsubstituted benzenoid / Alkyl aryl ether / Aromatic heteropolycyclic compound / Benzenoid / Benzopyran / Chromane / Ether / Hydrocarbon derivative / Hydroxyisoflavonoid
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
843G0TDV51
CAS number
1374524-68-1
InChI Key
QVCAATSEPLQVBX-FPOVZHCZSA-N
InChI
InChI=1S/C22H20O4/c1-13-20(25)11-10-18-21(15-4-8-17(24)9-5-15)19(12-26-22(13)18)14-2-6-16(23)7-3-14/h2-11,19,21,23-25H,12H2,1H3/t19-,21-/m0/s1
IUPAC Name
(3R,4S)-3,4-bis(4-hydroxyphenyl)-8-methyl-3,4-dihydro-2H-1-benzopyran-7-ol
SMILES
CC1=C(O)C=CC2=C1OC[C@H]([C@H]2C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

References

General References
Not Available
PubChem Compound
68026984
PubChem Substance
347829190
ChemSpider
32698441

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentSolid Tumors1
1RecruitingTreatmentColorectal Cancer1
1, 2TerminatedTreatmentSolid Tumors1
0CompletedBasic ScienceBreast Cancer / Early Stage Breast Carcinoma / Human Epidermal Growth Factor 2 Negative Carcinoma of Breast1

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 Solubility0.00747 mg/mLALOGPS
logP3.87ALOGPS
logP4.82Chemaxon
logS-4.7ALOGPS
pKa (Strongest Acidic)9.58Chemaxon
pKa (Strongest Basic)-4.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area69.92 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity100.63 m3·mol-1Chemaxon
Polarizability36.89 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
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/MSsplash10-0002-0039000000-367b0eee8981c1fa1f32
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0009000000-62202bd2db36330bdde5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-005a-0497000000-d6ec2b47172d34f69862
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-002b-0119000000-37f3b4dc9c7e3d4c0946
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0n4i-5987000000-065c3286ebed31522c02
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0q4l-2951000000-23b3aafd6f05638fac80
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]-180.43507
predicted
DeepCCS 1.0 (2019)
[M+H]+182.82188
predicted
DeepCCS 1.0 (2019)
[M+Na]+189.23372
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 02:32 / Updated at June 12, 2020 16:53