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Phthalocyanine

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

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Identification

Generic Name
Phthalocyanine
DrugBank Accession Number
DB12983
Background

Phthalocyanine is under investigation in clinical trial NCT00103246 (Photodynamic Therapy Using Silicon Phthalocyanine 4 in Treating Patients With Actinic Keratosis, Bowen's Disease, Skin Cancer, or Stage I or Stage II Mycosis Fungoides).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 514.552
Monoisotopic: 514.165442612
Chemical Formula
C32H18N8
Synonyms
  • ftalocianina
  • Pigment blue 16
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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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phthalocyanines. These are cyclic tetrapyrroles that contain a phthalocyanine skeleton, which consists of four isoindole-type units, with the connecting carbon atoms in the macrocycle replaced by nitrogen.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Tetrapyrroles and derivatives
Sub Class
Phthalocyanines
Direct Parent
Phthalocyanines
Alternative Parents
Isoindoles / Benzenoids / Pyrroles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
Substituents
Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Isoindole / Isoindole or derivatives / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
tetrapyrrole fundamental parent, phthalocyanines (CHEBI:34921)
Affected organisms
Not Available

Chemical Identifiers

UNII
V5PUF4VLGY
CAS number
574-93-6
InChI Key
IEQIEDJGQAUEQZ-UHFFFAOYSA-N
InChI
InChI=1S/C32H18N8/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25/h1-16H,(H2,33,34,35,36,37,38,39,40)
IUPAC Name
2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.1³,¹⁰.1¹²,¹⁹.1²¹,²⁸.0⁴,⁹.0¹³,¹⁸.0²²,²⁷.0³¹,³⁶]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28(38),30(37),31,33,35-nonadecaene
SMILES
N1C2=C3C=CC=CC3=C1\N=C1/N=C(/N=C3\N=C(NC4=N\C(=N/2)C2=CC=CC=C42)C2=CC=CC=C32)C2=CC=CC=C12

References

General References
Not Available
KEGG Compound
C14077
PubChem Compound
5282330
PubChem Substance
347829122
ChemSpider
4445497
RxNav
1999764
ChEBI
34921
ChEMBL
CHEMBL262101
ZINC
ZINC000012358610
Wikipedia
Phthalocyanine

Clinical Trials

Clinical Trials
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PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns
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2Unknown StatusTreatmentBone Loss, Alveolar / Periodontitis1somestatusstop reasonjust information to hide
1CompletedTreatmentRecurrent Cutaneous T-Cell Non-Hodgkin Lymphoma / Recurrent Mycosis Fungoides and Sezary Syndrome / Stage I Cutaneous T-cell Non-Hodgkin Lymphoma / Stage IA Mycosis Fungoides/Sezary Syndrome / Stage IB Mycosis Fungoides and Sezary Syndrome / Stage II Cutaneous T-cell Non-Hodgkin Lymphoma / Stage IIA Mycosis Fungoides/Sezary Syndrome1somestatusstop reasonjust information to hide
1TerminatedTreatmentBreast Cancer / Head And Neck Cancer / Lymphoma / Metastatic Cancer / Non-Melanoma Skin Cancer / Sarcomas1somestatusstop reasonjust information to hide

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 Solubility0.0105 mg/mLALOGPS
logP4.79ALOGPS
logP6.49Chemaxon
logS-4.7ALOGPS
pKa (Strongest Acidic)5.52Chemaxon
pKa (Strongest Basic)2.52Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area108.92 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity155.73 m3·mol-1Chemaxon
Polarizability57.9 Å3Chemaxon
Number of Rings9Chemaxon
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0000090000-d144b95094700e98fd3f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0000090000-163e2994457c3edd546f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0000090000-c84ffe659220812e32f1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0000090000-d144b95094700e98fd3f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0000090000-114732a1887e3ad47dfe
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0000190000-c6a1d7ae7d23ac426004
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-235.4587045
predicted
DarkChem Lite v0.1.0
[M-H]-223.482
predicted
DeepCCS 1.0 (2019)
[M+H]+233.1470045
predicted
DarkChem Lite v0.1.0
[M+H]+225.3069
predicted
DeepCCS 1.0 (2019)
[M+Na]+230.91272
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 01:46 / Updated at June 12, 2020 16:53