4-butyl-5-propyl-1,3-selenazol-2-amine

Identification

Generic Name
4-butyl-5-propyl-1,3-selenazol-2-amine
DrugBank Accession Number
DB01740
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 245.22
Monoisotopic: 246.063520414
Chemical Formula
C10H18N2Se
Synonyms
  • 2-amino-4-butyl-5-propylselenazole

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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
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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.
DrugInteraction
EltrombopagThe bioavailability of 4-butyl-5-propyl-1,3-selenazol-2-amine can be decreased when combined with Eltrombopag.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as selenazoles. These are compounds containing a five-membered aromatic ring with a the carbon atom replaced by a selenium atom (at position 1) and a nitrogen atom (at position 2 or 3).
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Selenazoles
Sub Class
Not Available
Direct Parent
Selenazoles
Alternative Parents
Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organoselenium compounds / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
1,3-selenazole / Amine / Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Organoselenium compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
DOUUMUUUWUAPPC-UHFFFAOYSA-N
InChI
InChI=1S/C10H18N2Se/c1-3-5-7-8-9(6-4-2)13-10(11)12-8/h3-7H2,1-2H3,(H2,11,12)
IUPAC Name
4-butyl-5-propyl-1,3-selenazol-2-amine
SMILES
[H]N([H])C1=NC(CCCC)=C(CCC)[Se]1

References

General References
Not Available
PubChem Compound
445180
PubChem Substance
46508709
ChemSpider
392893
ChEMBL
CHEMBL1235902
PDBe Ligand
SES
PDB Entries
1dzj / 1pbo

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility1.84 mg/mLALOGPS
logP2.52ALOGPS
logP2.74Chemaxon
logS-2.1ALOGPS
pKa (Strongest Acidic)17.79Chemaxon
pKa (Strongest Basic)5.3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area38.91 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity65.4 m3·mol-1Chemaxon
Polarizability22.9 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.994
Blood Brain Barrier+0.9785
Caco-2 permeable+0.5
P-glycoprotein substrateNon-substrate0.5924
P-glycoprotein inhibitor INon-inhibitor0.8796
P-glycoprotein inhibitor IINon-inhibitor0.8577
Renal organic cation transporterNon-inhibitor0.7193
CYP450 2C9 substrateNon-substrate0.8474
CYP450 2D6 substrateNon-substrate0.8256
CYP450 3A4 substrateNon-substrate0.716
CYP450 1A2 substrateInhibitor0.5713
CYP450 2C9 inhibitorNon-inhibitor0.7499
CYP450 2D6 inhibitorNon-inhibitor0.7515
CYP450 2C19 inhibitorNon-inhibitor0.6768
CYP450 3A4 inhibitorNon-inhibitor0.9036
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5937
Ames testNon AMES toxic0.5505
CarcinogenicityNon-carcinogens0.8807
BiodegradationNot ready biodegradable0.9157
Rat acute toxicity2.8225 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7638
hERG inhibition (predictor II)Non-inhibitor0.8872
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-MSsplash10-004l-9260000000-32dec1cb58d054b4920b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-ff31437c89ee127e0f99
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-1390000000-bb18459f43d3afb445e0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-1590000000-0cd4fea704e9d9a8841b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0190000000-15ae40b007db4e34ed3f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-5930000000-df41b7126c357cffe7d1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-2900000000-94d5910ae61c980ca6d3
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-151.04427
predicted
DeepCCS 1.0 (2019)
[M+H]+154.94751
predicted
DeepCCS 1.0 (2019)
[M+Na]+163.9235
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51