PAC-1

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

Identification

Name
PAC-1
Accession Number
DB13048
Type
Small Molecule
Groups
Investigational
Description

PAC-1 has been used in trials studying the treatment of Lymphoma, Melanoma, Solid Tumors, Breast Cancer, and Thoracic Cancers, among others.

Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
9LIS8N0B2C
CAS number
315183-21-2
Weight
Average: 392.503
Monoisotopic: 392.221226158
Chemical Formula
C23H28N4O2
InChI Key
YQNRVGJCPCNMKT-LFVJCYFKSA-N
InChI
InChI=1S/C23H28N4O2/c1-2-7-20-10-6-11-21(23(20)29)16-24-25-22(28)18-27-14-12-26(13-15-27)17-19-8-4-3-5-9-19/h2-6,8-11,16,29H,1,7,12-15,17-18H2,(H,25,28)/b24-16+
IUPAC Name
2-(4-benzylpiperazin-1-yl)-N'-[(1E)-[2-hydroxy-3-(prop-2-en-1-yl)phenyl]methylidene]acetohydrazide
SMILES
OC1=C(\C=N\NC(=O)CN2CCN(CC3=CC=CC=C3)CC2)C=CC=C1CC=C

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
6851947
PubChem Substance
347829178
ChemSpider
7949037
BindingDB
36363
ChEMBL
CHEMBL591429
ZINC
ZINC000022916765
Wikipedia
PAC-1

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1RecruitingTreatmentAnaplastic Astrocytoma (AA) / Glioblastoma Multiforme (GBM)1
1RecruitingTreatmentBreast Cancer / Gastrointestinal Cancers / Genitourinary Cancers / Gynecologic Cancers / Head and Neck Carcinoma / Malignant Lymphomas / Melanoma / Neuroendocrine Tumors / Progressive Neuroendocrine Tumors of pancreatic origin / Thoracic Cancers / Tumors, Solid1
1, 2WithdrawnTreatmentMetastatic Renal Cell Carcinoma1

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 Solubility0.0859 mg/mLALOGPS
logP2.72ALOGPS
logP3.2ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)8.58ChemAxon
pKa (Strongest Basic)7.17ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area68.17 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity117.92 m3·mol-1ChemAxon
Polarizability44.13 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as n-piperazineacetamides. These are heterocyclic compounds containing a piperazine ring, which N-substituted with an acetamide group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazinanes
Sub Class
Piperazines
Direct Parent
N-piperazineacetamides
Alternative Parents
Alpha amino acids and derivatives / Phenylmethylamines / Benzylamines / Phenoxides / N-alkylpiperazines / Aralkylamines / Quaternary ammonium salts / Trialkylamines / Azacyclic compounds / Organic zwitterions
show 4 more
Substituents
Alpha-amino acid or derivatives / N-piperazineacetamide / Benzylamine / Phenylmethylamine / Aralkylamine / N-alkylpiperazine / Phenoxide / Monocyclic benzene moiety / Benzenoid / Quaternary ammonium salt
show 16 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 20:25 / Updated on March 01, 2020 21:24

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