ContaminantDB: Prazosin

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 06:58:55 UTC

Update Date

2016-11-09 01:16:10 UTC

Accession Number

CHEM020290

Identification

Common Name

Prazosin

Class

Small Molecule

Description

Prazosin, also known as _Minipress_, is a drug used to treat hypertension. Prazosin is marketed by _Pfizer_ and was initially approved by the FDA in 1988 [L5828]. It belongs to the class of drugs known as alpha-1 antagonists [FDA label], [A176630]. Recently, many studies have evaluated the benefits of this drug in controlling the symptoms of post-traumatic stress disorder (PTSD) and associated nightmares [A176618, A176621, A176624].

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-furanylcarbonyl)piperazine	ChEBI
2-(4-(2-Furoyl)piperazin-1-yl)-4-amino-6,7-dimethoxyquinazoline	ChEBI
Prazosina	ChEBI
Prazosine	ChEBI
Prazosinum	ChEBI
Minipress	Kegg
Prazocin	HMDB
Furazosin	HMDB
Hydrochloride, prazosin	HMDB
Pfizer brand OF prazosin hydrochloride	HMDB
Douglas brand OF prazosin hydrochloride	HMDB
Prazosin HCL	HMDB
HCL, Prazosin	HMDB
Pratsiol	HMDB
Prazosin hydrochloride	HMDB

Chemical Formula

C₁₉H₂₁N₅O₄

Average Molecular Mass

383.401 g/mol

Monoisotopic Mass

383.159 g/mol

CAS Registry Number

19216-56-9

IUPAC Name

2-[4-(furan-2-carbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine

Traditional Name

prazosin

SMILES

COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1

InChI Identifier

InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)

InChI Key

IENZQIKPVFGBNW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

N-arylpiperazines

Alternative Parents

Substituents

N-arylpiperazine
Quinazolinamine
Diazanaphthalene
Quinazoline
2-heteroaryl carboxamide
Furoic acid or derivatives
Anisole
Dialkylarylamine
Alkyl aryl ether
Aminopyrimidine
Benzenoid
Pyrimidine
Imidolactam
Tertiary carboxylic acid amide
Heteroaromatic compound
Furan
Carboxamide group
Amino acid or derivatives
Carboxylic acid derivative
Ether
Oxacycle
Azacycle
Organic oxygen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organooxygen compound
Primary amine
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aromatic ether (CHEBI:8364 )
monocarboxylic acid amide (CHEBI:8364 )
furans (CHEBI:8364 )
quinazolines (CHEBI:8364 )
piperazines (CHEBI:8364 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.69 g/L	ALOGPS
logP	1.93	ALOGPS
logP	1.65	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Basic)	7.24	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	106.95 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	104.5 m³·mol⁻¹	ChemAxon
Polarizability	40.49 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004s-6964000000-767452811ea10bd5212f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-001i-0019000000-9cca43997ddcbdd78e84	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-001i-0009000000-9da934e12af818eb0a08	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-001i-0009000000-85316e57dd3fefac386d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-001i-0019000000-09972bca73a43a1b73ab	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0002-1597000000-48d7b8ba991427bab5c2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0002-7491000000-4258e4db8045e56fe90f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT , positive	splash10-0002-0093000000-bffbfeafa12bdaf90f1d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-001i-0009000000-d13122c92100f1c0a02e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-001i-0009000000-b0b57af432244c705c26	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-000t-1289000000-c6fe1f53648d640102aa	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-000t-3292000000-6907f1985350ad49c47b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-000t-8490000000-f9e0f1ad0c30225b7de2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-001i-0009000000-77125e491b72f0b0adae	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-001i-0029000000-4492a1b0f9df7854cc06	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0f8j-0392000000-b5c53dfdec441c727d1f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-001r-0149000000-db377c2ba80a2269be91	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0009000000-b0b57af432244c705c26	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0009000000-d13122c92100f1c0a02e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-000t-1289000000-c6fe1f53648d640102aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0009000000-c6d1daacd75d84cdcd43	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f89-0009000000-8b8092f98e28585b4426	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-1290000000-97e5af08f45209e9c83c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0009000000-5a0c9368a651828baa30	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00lr-2009000000-83a9ee008cd107198d0a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-6196000000-cf8f424d6bd672c052dc	Spectrum