PAC-1
Star0
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- PAC-1
- DrugBank Accession Number
- DB13048
- Background
PAC-1 has been used in trials studying the treatment of Lymphoma, Melanoma, Solid Tumors, Breast Cancer, and Thoracic Cancers, among others.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 392.503
Monoisotopic: 392.221226158 - Chemical Formula
- C23H28N4O2
- Synonyms
- Procaspase activating compound 1
- Procaspase-activating compound 1
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ACaspase-3 activatorHumans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 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 / Amine / Amino acid or derivatives / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Benzylamine / Carbonyl group / Carboxylic acid derivative show 16 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 9LIS8N0B2C
- CAS number
- 315183-21-2
- 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
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
Phase Status Purpose Conditions Count 1 Completed Treatment Neuroendocrine Tumors / Pancreatic Neuroendocrine Tumor / Solid Tumors 1 1 Terminated Treatment Anaplastic Astrocytoma (AA) / Glioblastoma Multiforme (GBM) 1 1, 2 Terminated Treatment Uveal Melanoma 1 1, 2 Withdrawn Treatment Metastatic Renal Cell Carcinoma ( mRCC) 1
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
Property Value Source Water Solubility 0.0859 mg/mL ALOGPS logP 2.72 ALOGPS logP 3.2 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 8.58 Chemaxon pKa (Strongest Basic) 7.17 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 68.17 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 117.92 m3·mol-1 Chemaxon Polarizability 44.13 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-d472566e41a6dd19c1e7 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0007-0977000000-75d4cdb6fde14bc6993f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9040000000-d8cde39b3e7276cc2002 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00mk-0952000000-7091dd14ea943eb97ed5 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-2952000000-bd49892bcc0cd38cd262 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01tc-3962000000-94f27c449fcb551369a9 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 192.82379 predictedDeepCCS 1.0 (2019) [M+H]+ 195.1818 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.30696 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCaspase-3
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Activator
- General Function
- Phospholipase a2 activator activity
- Specific Function
- Involved in the activation cascade of caspases responsible for apoptosis execution. At the onset of apoptosis it proteolytically cleaves poly(ADP-ribose) polymerase (PARP) at a '216-Asp-|-Gly-217' ...
- Gene Name
- CASP3
- Uniprot ID
- P42574
- Uniprot Name
- Caspase-3
- Molecular Weight
- 31607.58 Da
References
- Huan LC, Anh DT, Truong BX, Duc PH, Hai PT, Duc-Anh L, Huong LT, Park EJ, Lee HJ, Kang JS, Tran PT, Thanh Hai DT, Kim Oanh DT, Han SB, Nam NH: New Acetohydrazides Incorporating 2-Oxoindoline and 4-Oxoquinazoline: Synthesis and Evaluation of Cytotoxicity and Caspase Activation Activity. Chem Biodivers. 2020 Mar;17(3):e1900670. doi: 10.1002/cbdv.201900670. Epub 2020 Feb 4. [Article]
- Peterson QP, Hsu DC, Goode DR, Novotny CJ, Totten RK, Hergenrother PJ: Procaspase-3 activation as an anti-cancer strategy: structure-activity relationship of procaspase-activating compound 1 (PAC-1) and its cellular co-localization with caspase-3. J Med Chem. 2009 Sep 24;52(18):5721-31. doi: 10.1021/jm900722z. [Article]
Drug created at October 21, 2016 02:25 / Updated at December 01, 2022 11:28