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Identification
NamePentanal
Accession NumberDB01919  (EXPT02684)
TypeSmall Molecule
GroupsExperimental
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
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS number110-62-3
WeightAverage: 86.1323
Monoisotopic: 86.073164942
Chemical FormulaC5H10O
InChI KeyHGBOYTHUEUWSSQ-UHFFFAOYSA-N
InChI
InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3
IUPAC Name
pentanal
SMILES
CCCCC=O
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassOrganooxygen compounds
ClassCarbonyl compounds
Sub ClassAldehydes
Direct ParentAlpha-hydrogen aldehydes
Alternative Parents
Substituents
  • Alpha-hydrogen aldehyde
  • Hydrocarbon derivative
  • Short-chain aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 substrateNon-inhibitor0.9505
CYP450 2D6 substrateNon-inhibitor0.9653
CYP450 2C19 substrateNon-inhibitor0.9395
CYP450 3A4 substrateNon-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
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental Properties
PropertyValueSource
melting point-91.5 °CPhysProp
boiling point103 °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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraMS1D NMR
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 ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. cAMP-dependent protein kinase catalytic subunit alpha

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
cAMP-dependent protein kinase catalytic subunit alpha P17612 Details

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
  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
  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

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Drug created on June 13, 2005 07:24 / Updated on October 24, 2014 14:31