NAV

Diaminopropanol tetraacetic acid

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

Identification

Generic Name
Diaminopropanol tetraacetic acid
DrugBank Accession Number
DB12362
Background

Diaminohydroxypropanetetraacetic acid has been investigated for the treatment of Vascular Disease, Coronary Disease, Myocardial Ischemia, Coronary Restenosis, and Coronary Artery Disease, among others.

Type
Small Molecule
Groups
Approved, Investigational
Structure
3D
Similar Structures
Weight
Average: 322.27
Monoisotopic: 322.101230168
Chemical Formula
C11H18N2O9
Synonyms
  • DAPT
  • Diaminohydroxypropanetetraacetic acid
External IDs
  • NSC-59816
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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 tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Tetracarboxylic acids and derivatives
Direct Parent
Tetracarboxylic acids and derivatives
Alternative Parents
Alpha amino acids / Trialkylamines / Secondary alcohols / Amino acids / 1,2-aminoalcohols / Carboxylic acids / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
1,2-aminoalcohol / Alcohol / Aliphatic acyclic compound / Alpha-amino acid / Alpha-amino acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Carbonyl group / Carboxylic acid
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
949B9ZMO7M
CAS number
3148-72-9
InChI Key
WYMDDFRYORANCC-UHFFFAOYSA-N
InChI
InChI=1S/C11H18N2O9/c14-7(1-12(3-8(15)16)4-9(17)18)2-13(5-10(19)20)6-11(21)22/h7,14H,1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
IUPAC Name
2-({3-[bis(carboxymethyl)amino]-2-hydroxypropyl}(carboxymethyl)amino)acetic acid
SMILES
OC(CN(CC(O)=O)CC(O)=O)CN(CC(O)=O)CC(O)=O

References

General References
Not Available
PubChem Compound
18465
PubChem Substance
347828615
ChemSpider
17441
RxNav
1659205
ZINC
ZINC000003861209

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 Solubility9.18 mg/mLALOGPS
logP-1.7ALOGPS
logP-6.8Chemaxon
logS-1.6ALOGPS
pKa (Strongest Acidic)1.79Chemaxon
pKa (Strongest Basic)7.77Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count11Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area175.91 Å2Chemaxon
Rotatable Bond Count12Chemaxon
Refractivity68.31 m3·mol-1Chemaxon
Polarizability29.01 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
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-MSsplash10-0002-2901000000-2dd424ef61d91a32b213
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fr-0009000000-6b2078267930847096d4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00fr-0369000000-469508bcfaced2741074
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01t9-1293000000-bbcb1a540010fd68648a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-059f-0940000000-e49c717b6ec6282cc276
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9100000000-5caae3866589e9e95b8f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-2900000000-14ec267279675f487f0a
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]-178.4421525
predicted
DarkChem Lite v0.1.0
[M-H]-169.3979
predicted
DeepCCS 1.0 (2019)
[M+H]+178.6974525
predicted
DarkChem Lite v0.1.0
[M+H]+171.75592
predicted
DeepCCS 1.0 (2019)
[M+Na]+179.2116525
predicted
DarkChem Lite v0.1.0
[M+Na]+177.84908
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:05 / Updated at June 12, 2020 16:53