This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Daporinad
- DrugBank Accession Number
- DB12731
- Background
Daporinad has been used in trials studying the treatment of Melanoma, Cutaneous T-cell Lymphoma, and B-cell Chronic Lymphocytic Leukemia.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for Daporinad (DB12731)
- Weight
- Average: 391.515
Monoisotopic: 391.225977186 - Chemical Formula
- C24H29N3O2
- Synonyms
- Daporinad
- External IDs
- APO 866
- APO-866
- APO866
- FK 866
- FK-866
- K 22.175
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UNicotinamide phosphoribosyltransferase inhibitorHumans - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as 1-benzoylpiperidines. These are compounds containing a piperidine ring substituted at the 1-position with a benzoyl group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoyl derivatives
- Direct Parent
- 1-benzoylpiperidines
- Alternative Parents
- N-benzoylpiperidines / Benzamides / Pyridines and derivatives / Tertiary carboxylic acid amides / Heteroaromatic compounds / Secondary carboxylic acid amides / Azacyclic compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives show 1 more
- Substituents
- 1-benzoylpiperidine / Aromatic heteromonocyclic compound / Azacycle / Benzamide / Benzoic acid or derivatives / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative show 12 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- V71TF6V9M7
- CAS number
- 658084-64-1
- InChI Key
- KPBNHDGDUADAGP-VAWYXSNFSA-N
- InChI
- InChI=1S/C24H29N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28)/b12-11+
- IUPAC Name
- (2E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(pyridin-3-yl)prop-2-enamide
- SMILES
- O=C(NCCCCC1CCN(CC1)C(=O)C1=CC=CC=C1)\C=C\C1=CC=CN=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6914657
- PubChem Substance
- 347828925
- ChemSpider
- 5290535
- BindingDB
- 81395
- ChEMBL
- CHEMBL566757
- ZINC
- ZINC000003828115
- PDBe Ligand
- DGB
- PDB Entries
- 2g97 / 2gvj / 4o1b / 4o1d
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Cutaneous T-Cell Lymphoma (CTCL) 1 2 Completed Treatment Melanoma 1 1, 2 Completed Treatment B-Cell Chronic Lymphocytic Leukemia 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 0.00342 mg/mL ALOGPS logP 3.82 ALOGPS logP 3.16 Chemaxon logS -5.1 ALOGPS pKa (Strongest Acidic) 15.59 Chemaxon pKa (Strongest Basic) 4.84 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 62.3 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 116.71 m3·mol-1 Chemaxon Polarizability 45.6 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 Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- Actions
- Inhibitor
- General Function
- Nicotinate-nucleotide diphosphorylase (carboxylating) activity
- Specific Function
- Catalyzes the condensation of nicotinamide with 5-phosphoribosyl-1-pyrophosphate to yield nicotinamide mononucleotide, an intermediate in the biosynthesis of NAD. It is the rate limiting component ...
- Gene Name
- NAMPT
- Uniprot ID
- P43490
- Uniprot Name
- Nicotinamide phosphoribosyltransferase
- Molecular Weight
- 55520.8 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Olesen UH, Petersen JG, Garten A, Kiess W, Yoshino J, Imai S, Christensen MK, Fristrup P, Thougaard AV, Bjorkling F, Jensen PB, Nielsen SJ, Sehested M: Target enzyme mutations are the molecular basis for resistance towards pharmacological inhibition of nicotinamide phosphoribosyltransferase. BMC Cancer. 2010 Dec 12;10:677. doi: 10.1186/1471-2407-10-677. [Article]
Drug created at October 20, 2016 23:53 / Updated at May 05, 2022 16:42