Identification
NameValpromide
Accession NumberDB04165  (EXPT03231)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
Categories
UNIIRUA6CWU76G
CAS numberNot Available
WeightAverage: 143.2267
Monoisotopic: 143.131014171
Chemical FormulaC8H17NO
InChI KeyOMOMUFTZPTXCHP-UHFFFAOYSA-N
InChI
InChI=1S/C8H17NO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H2,9,10)
IUPAC Name
2-propylpentanamide
SMILES
CCCC(CCC)C(N)=O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Limonene-1,2-epoxide hydrolaseProteinunknownNot AvailableRhodococcus erythropolisQ9ZAG3 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions
DrugInteractionDrug group
MefloquineThe therapeutic efficacy of Valpromide can be decreased when used in combination with Mefloquine.Approved
MianserinThe therapeutic efficacy of Valpromide can be decreased when used in combination with Mianserin.Approved
OrlistatThe serum concentration of Valpromide can be decreased when it is combined with Orlistat.Approved, Investigational
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesN03AG02 — Valpromide
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.52 mg/mLALOGPS
logP2.38ALOGPS
logP1.99ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)17.09ChemAxon
pKa (Strongest Basic)0.13ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area43.09 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity42.07 m3·mol-1ChemAxon
Polarizability17.37 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9919
Blood Brain Barrier+0.9973
Caco-2 permeable+0.6389
P-glycoprotein substrateNon-substrate0.7936
P-glycoprotein inhibitor INon-inhibitor0.8738
P-glycoprotein inhibitor IINon-inhibitor0.8514
Renal organic cation transporterNon-inhibitor0.9161
CYP450 2C9 substrateNon-substrate0.8751
CYP450 2D6 substrateNon-substrate0.7926
CYP450 3A4 substrateNon-substrate0.6685
CYP450 1A2 substrateNon-inhibitor0.6334
CYP450 2C9 inhibitorNon-inhibitor0.8514
CYP450 2D6 inhibitorNon-inhibitor0.937
CYP450 2C19 inhibitorNon-inhibitor0.9533
CYP450 3A4 inhibitorNon-inhibitor0.9791
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8348
Ames testNon AMES toxic0.9255
CarcinogenicityNon-carcinogens0.6445
BiodegradationReady biodegradable0.6126
Rat acute toxicity2.2387 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9809
hERG inhibition (predictor II)Non-inhibitor0.883
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group).
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic acids and derivatives
Sub ClassCarboximidic acids and derivatives
Direct ParentCarboximidic acids
Alternative ParentsOrganopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Hydrocarbon derivatives
SubstituentsCarboximidic acid / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound / Hydrocarbon derivative / Organooxygen compound / Organonitrogen compound / Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptorsfatty amide (CHEBI:74562 ) / a small molecule (CPD-10097 )

Targets

Kind
Protein
Organism
Rhodococcus erythropolis
Pharmacological action
unknown
General Function:
Limonene-1,2-epoxide hydrolase activity
Specific Function:
Catalyzes the conversion of limonene-1,2-epoxide to limonene-1,2-diol. Can use both the (-) and (+) isomers of limonene-1,2-epoxide as substrates and also has some activity with 1-methylcyclohexene oxide, cyclohexene oxide and indene oxide as substrates.
Gene Name:
limA
Uniprot ID:
Q9ZAG3
Uniprot Name:
Limonene-1,2-epoxide hydrolase
Molecular Weight:
16520.47 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 ]
Drug created on June 13, 2005 07:24 / Updated on September 01, 2017 11:14