NAV

3-(CARBOXYAMIDE(2-CARBOXYAMIDE-2-TERTBUTYLETHYL))PENTAN

Identification

Generic Name
3-(CARBOXYAMIDE(2-CARBOXYAMIDE-2-TERTBUTYLETHYL))PENTAN
DrugBank Accession Number
DB08474
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 242.3577
Monoisotopic: 242.199428086
Chemical Formula
C13H26N2O2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot AvailableHIV-2
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.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as n-acyl amines. These are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty amides
Direct Parent
N-acyl amines
Alternative Parents
Secondary carboxylic acid amides / Primary carboxylic acid amides / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic acyclic compound / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Hydrocarbon derivative / N-acyl-amine / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
UVHRROJQACYJNP-JTQLQIEISA-N
InChI
InChI=1S/C13H26N2O2/c1-6-9(7-2)15-11(16)8-10(12(14)17)13(3,4)5/h9-10H,6-8H2,1-5H3,(H2,14,17)(H,15,16)/t10-/m0/s1
IUPAC Name
(2R)-2-tert-butyl-N'-(pentan-3-yl)butanediamide
SMILES
[H][C@](CC(=O)NC(CC)CC)(C(N)=O)C(C)(C)C

References

General References
Not Available
PubChem Compound
5289290
PubChem Substance
99444945
ChemSpider
4451285
ZINC
ZINC000006591680
PDBe Ligand
RHS

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 Solubility0.236 mg/mLALOGPS
logP2.1ALOGPS
logP1.6Chemaxon
logS-3ALOGPS
pKa (Strongest Acidic)16.05Chemaxon
pKa (Strongest Basic)-0.49Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area72.19 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity68.49 m3·mol-1Chemaxon
Polarizability27.78 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9878
Blood Brain Barrier+0.9838
Caco-2 permeable-0.6387
P-glycoprotein substrateNon-substrate0.5982
P-glycoprotein inhibitor INon-inhibitor0.6814
P-glycoprotein inhibitor IINon-inhibitor0.9667
Renal organic cation transporterNon-inhibitor0.9492
CYP450 2C9 substrateNon-substrate0.8936
CYP450 2D6 substrateNon-substrate0.8302
CYP450 3A4 substrateNon-substrate0.6106
CYP450 1A2 substrateNon-inhibitor0.9227
CYP450 2C9 inhibitorNon-inhibitor0.9034
CYP450 2D6 inhibitorNon-inhibitor0.9263
CYP450 2C19 inhibitorNon-inhibitor0.8862
CYP450 3A4 inhibitorNon-inhibitor0.8287
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9324
Ames testNon AMES toxic0.9554
CarcinogenicityCarcinogens 0.5
BiodegradationNot ready biodegradable0.919
Rat acute toxicity2.1566 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9981
hERG inhibition (predictor II)Non-inhibitor0.9537
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-MSsplash10-054o-9300000000-c4265f6af31eb64cc268
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-08fu-1940000000-529d42640398a7b6c2a8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0920000000-8762c6cf05ba4032655d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0bvu-9710000000-dd2b233aaad6258d7eda
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-005i-9700000000-07be68af65256ba96bbe
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-b81eb1fff5abbbf4699a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0aor-9300000000-2e1d277bf2f5d3932654
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-161.2466
predicted
DeepCCS 1.0 (2019)
[M+H]+163.64233
predicted
DeepCCS 1.0 (2019)
[M+Na]+169.65074
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Gag-Pol polyprotein
Kind
Protein
Organism
HIV-2
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
Gene Name
gag-pol
Uniprot ID
P04584
Uniprot Name
Gag-Pol polyprotein
Molecular Weight
164644.035 Da
References
  1. 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. [Article]

Drug created at September 15, 2010 21:32 / Updated at June 12, 2020 16:52