Identification
- Generic Name
- Pentanal
- DrugBank Accession Number
- DB01919
- Background
Pentanal is a solid. This compound belongs to the polyamines. These are compounds containing more than one amine group. This drug targets the protein cAMP-dependent protein kinase catalytic subunit alpha.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Pentanal (DB01919)
- Weight
- Average: 86.1323
Monoisotopic: 86.073164942 - Chemical Formula
- C5H10O
- Synonyms
- Not Available
- External IDs
- FEMA NO. 3098
- NSC-35404
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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UcAMP-dependent protein kinase catalytic subunit alpha Not Available Humans - 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.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 alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbonyl compounds
- Direct Parent
- Alpha-hydrogen aldehydes
- Alternative Parents
- Short-chain aldehydes / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Alpha-hydrogen aldehyde / Hydrocarbon derivative / Organic oxide / Short-chain aldehyde
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- fatty aldehyde (CHEBI:84069) / Fatty aldehydes (LMFA06000251) / an <i>n</i>-alkanal (CPD-9053)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- B975S3014W
- CAS number
- 110-62-3
- InChI Key
- HGBOYTHUEUWSSQ-UHFFFAOYSA-N
- InChI
- InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3
- IUPAC Name
- pentanal
- SMILES
- CCCCC=O
References
- Synthesis Reference
Masaaki Kubo, Kazuhiro Okura, "Method for producing a 5-bromo-1-pentanal compound or an acetal derivative thereof." U.S. Patent US4760195, issued June, 1984.
US4760195- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0031206
- PubChem Compound
- 8063
- PubChem Substance
- 46504659
- ChemSpider
- 7772
- BindingDB
- 50028837
- ChEBI
- 84069
- ChEMBL
- CHEMBL18602
- ZINC
- ZINC000001667603
- PDBe Ligand
- PTL
- Wikipedia
- Pentanal
- PDB Entries
- 1i2a / 1rek / 1ykz / 2n63
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) -91.5 °C PhysProp boiling point (°C) 103 °C PhysProp water solubility 1.17E+004 mg/L (at 25 °C) YALKOWSKY,SH & DANNENFELSER,RM (1992) - Predicted Properties
Property Value Source Water Solubility 14.8 mg/mL ALOGPS logP 1.41 ALOGPS logP 1.21 Chemaxon logS -0.76 ALOGPS pKa (Strongest Acidic) 17.95 Chemaxon pKa (Strongest Basic) -6.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 17.07 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 25.55 m3·mol-1 Chemaxon Polarizability 10.32 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9958 Blood Brain Barrier + 0.9867 Caco-2 permeable + 0.8555 P-glycoprotein substrate Non-substrate 0.7135 P-glycoprotein inhibitor I Non-inhibitor 0.9197 P-glycoprotein inhibitor II Non-inhibitor 0.9655 Renal organic cation transporter Non-inhibitor 0.903 CYP450 2C9 substrate Non-substrate 0.7936 CYP450 2D6 substrate Non-substrate 0.8742 CYP450 3A4 substrate Non-substrate 0.7426 CYP450 1A2 substrate Inhibitor 0.6452 CYP450 2C9 inhibitor Non-inhibitor 0.9505 CYP450 2D6 inhibitor Non-inhibitor 0.9653 CYP450 2C19 inhibitor Non-inhibitor 0.9395 CYP450 3A4 inhibitor Non-inhibitor 0.9871 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.915 Ames test Non AMES toxic 0.9132 Carcinogenicity Carcinogens 0.6266 Biodegradation Ready biodegradable 0.8404 Rat acute toxicity 1.4870 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8881 hERG inhibition (predictor II) Non-inhibitor 0.9503
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquitin protein ligase binding
- Specific Function
- Phosphorylates a large number of substrates in the cytoplasm and the nucleus. Regulates the abundance of compartmentalized pools of its regulatory subunits through phosphorylation of PJA2 which bin...
- Gene Name
- PRKACA
- Uniprot ID
- P17612
- Uniprot Name
- cAMP-dependent protein kinase catalytic subunit alpha
- Molecular Weight
- 40589.38 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52