Pentanal

Identification

Name
Pentanal
Accession Number
DB01919  (EXPT02684)
Type
Small Molecule
Groups
Experimental
Description

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.

Structure
Thumb
Synonyms
Not Available
External IDs
FEMA NO. 3098 / NSC-35404
Categories
Not Available
UNII
B975S3014W
CAS number
110-62-3
Weight
Average: 86.1323
Monoisotopic: 86.073164942
Chemical Formula
C5H10O
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UcAMP-dependent protein kinase catalytic subunit alphaNot AvailableHuman
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
Not Available
Food Interactions
Not Available

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
HET
PTL
Wikipedia
Pentanal
PDB Entries
1i2a / 1rek / 1ykz / 2n63

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)-91.5 °CPhysProp
boiling point (°C)103 °CPhysProp
water solubility1.17E+004 mg/L (at 25 °C)YALKOWSKY,SH & DANNENFELSER,RM (1992)
Predicted Properties
PropertyValueSource
Water Solubility14.8 mg/mLALOGPS
logP1.41ALOGPS
logP1.21ChemAxon
logS-0.76ALOGPS
pKa (Strongest Acidic)15.59ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity25.55 m3·mol-1ChemAxon
Polarizability10.32 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9958
Blood Brain Barrier+0.9867
Caco-2 permeable+0.8555
P-glycoprotein substrateNon-substrate0.7135
P-glycoprotein inhibitor INon-inhibitor0.9197
P-glycoprotein inhibitor IINon-inhibitor0.9655
Renal organic cation transporterNon-inhibitor0.903
CYP450 2C9 substrateNon-substrate0.7936
CYP450 2D6 substrateNon-substrate0.8742
CYP450 3A4 substrateNon-substrate0.7426
CYP450 1A2 substrateInhibitor0.6452
CYP450 2C9 inhibitorNon-inhibitor0.9505
CYP450 2D6 inhibitorNon-inhibitor0.9653
CYP450 2C19 inhibitorNon-inhibitor0.9395
CYP450 3A4 inhibitorNon-inhibitor0.9871
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.915
Ames testNon AMES toxic0.9132
CarcinogenicityCarcinogens 0.6266
BiodegradationReady biodegradable0.8404
Rat acute toxicity1.4870 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8881
hERG inhibition (predictor II)Non-inhibitor0.9503
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - EI-BGC-MSsplash10-0006-9000000000-6a52391bbc8e88bb10e4
GC-MS Spectrum - EI-BGC-MSsplash10-0006-9000000000-08edf93fe7097ce9a9af
GC-MS Spectrum - EI-BGC-MSsplash10-002f-9000000000-d38a485c600fbb15d429
GC-MS Spectrum - EI-BGC-MSsplash10-0006-9000000000-13cea7424f1412bca3ec
Mass Spectrum (Electron Ionization)MSsplash10-0006-9000000000-3ca37ee6d82a16a989ba
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
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable

Taxonomy

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
Alpha-hydrogen aldehyde / Organic oxide / Hydrocarbon derivative / Short-chain aldehyde / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
fatty aldehyde (CHEBI:84069) / Fatty aldehydes (LMFA06000251) / an <i>n</i>-alkanal (CPD-9053)

Targets

Kind
Protein
Organism
Human
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]
  3. 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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:08