NAV

NM-3

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

Identification

Generic Name
NM-3
DrugBank Accession Number
DB12818
Background

NM-3 has been used in trials studying the treatment of Neoplasms.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 264.233
Monoisotopic: 264.063388106
Chemical Formula
C13H12O6
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.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as isocoumarins and derivatives. These are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Isocoumarins and derivatives
Sub Class
Not Available
Direct Parent
Isocoumarins and derivatives
Alternative Parents
2-benzopyrans / Anisoles / Pyranones and derivatives / Alkyl aryl ethers / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Vinylogous acids / Heteroaromatic compounds / Lactones / Oxacyclic compounds
show 5 more
Substituents
1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / 2-benzopyran / Alkyl aryl ether / Anisole / Aromatic heteropolycyclic compound / Benzenoid / Benzopyran / Carbonyl group / Carboxylic acid
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
5797K23F95
CAS number
181427-78-1
InChI Key
BPZCXUROMKDLGX-UHFFFAOYSA-N
InChI
InChI=1S/C13H12O6/c1-6(12(15)16)10-4-7-3-8(18-2)5-9(14)11(7)13(17)19-10/h3-6,14H,1-2H3,(H,15,16)
IUPAC Name
2-(8-hydroxy-6-methoxy-1-oxo-1H-isochromen-3-yl)propanoic acid
SMILES
COC1=CC(O)=C2C(=O)OC(=CC2=C1)C(C)C(O)=O

References

General References
Not Available
PubChem Compound
5493470
PubChem Substance
347828989
ChemSpider
4591456
Wikipedia
New_Mexico%27s_3rd_congressional_district

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.914 mg/mLALOGPS
logP2.35ALOGPS
logP2.35Chemaxon
logS-2.5ALOGPS
pKa (Strongest Acidic)3.32Chemaxon
pKa (Strongest Basic)-4.1Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area93.06 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity66.36 m3·mol-1Chemaxon
Polarizability25.49 Å3Chemaxon
Number of Rings2Chemaxon
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-02g2-0690000000-83d7f75c6eb00eb6af6e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-8246cda70e69fd94c7ec
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0920000000-5c47f1fb783f8c2c4a93
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0490000000-2900015060b59227a9a5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0590000000-175c429b24959eace7cc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03g0-0920000000-99a72c72558b4a56c038
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00bi-0920000000-100efc4a6b7abc5a9d23
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]-155.23476
predicted
DeepCCS 1.0 (2019)
[M+H]+157.61311
predicted
DeepCCS 1.0 (2019)
[M+Na]+163.68591
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 00:29 / Updated at June 12, 2020 16:53