Valpromide

Identification

Name
Valpromide
Accession Number
DB04165  (EXPT03231)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
RUA6CWU76G
CAS number
Not Available
Weight
Average: 143.2267
Monoisotopic: 143.131014171
Chemical Formula
C8H17NO
InChI Key
OMOMUFTZPTXCHP-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

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
ULimonene-1,2-epoxide hydrolaseNot AvailableRhodococcus erythropolis
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
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 Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
71113
PubChem Substance
46508099
ChemSpider
64264
ChEBI
74562
ChEMBL
CHEMBL93836
HET
VPR
ATC Codes
N03AG02 — Valpromide
PDB Entries
1nu3 / 2cjp / 3g0i / 5aig

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
Not 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
SpectrumSpectrum TypeSplash Key
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

Taxonomy

Description
This compound belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group).
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboximidic acids and derivatives
Sub Class
Carboximidic acids
Direct Parent
Carboximidic acids
Alternative Parents
Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Hydrocarbon derivatives
Substituents
Carboximidic acid / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound / Hydrocarbon derivative / Organooxygen compound / Organonitrogen compound / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
fatty 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...
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 October 02, 2017 05:31