NAV

(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl 2,2-dimethylpropanoate

Identification

Generic Name
(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl 2,2-dimethylpropanoate
DrugBank Accession Number
DB08408
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 362.485
Monoisotopic: 362.18754277
Chemical Formula
C16H30N2O5S
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
UAcetyl-CoA acetyltransferaseNot AvailableZoogloea ramigera
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 beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Beta amino acids and derivatives
Alternative Parents
N-acyl amines / Monosaccharides / Secondary carboxylic acid amides / Secondary alcohols / Carboxylic acid esters / Monocarboxylic acids and derivatives / Alkylthiols / Organopnictogen compounds / Organonitrogen compounds / Organic oxides
show 2 more
Substituents
Alcohol / Aliphatic acyclic compound / Alkylthiol / Beta amino acid or derivatives / Carbonyl group / Carboxamide group / Carboxylic acid ester / Fatty acyl / Fatty amide / Hydrocarbon derivative
show 12 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
KVQSHCZSRKQWCB-LBPRGKRZSA-N
InChI
InChI=1S/C16H30N2O5S/c1-15(2,3)14(22)23-10-16(4,5)12(20)13(21)18-7-6-11(19)17-8-9-24/h12,20,24H,6-10H2,1-5H3,(H,17,19)(H,18,21)/t12-/m0/s1
IUPAC Name
(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propyl 2,2-dimethylpropanoate
SMILES
[H][C@](O)(C(=O)NCCC(=O)NCCS)C(C)(C)COC(=O)C(C)(C)C

References

General References
Not Available
PubChem Compound
25011727
PubChem Substance
99444879
ChemSpider
25060404
ZINC
ZINC000013522155
PDBe Ligand
PN5
PDB Entries
2vu2

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 Solubility0.0754 mg/mLALOGPS
logP1.53ALOGPS
logP0.71Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)10.07Chemaxon
pKa (Strongest Basic)-2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area104.73 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity93.56 m3·mol-1Chemaxon
Polarizability39.78 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.7172
Blood Brain Barrier-0.6631
Caco-2 permeable-0.6918
P-glycoprotein substrateSubstrate0.6054
P-glycoprotein inhibitor INon-inhibitor0.5089
P-glycoprotein inhibitor IINon-inhibitor0.5192
Renal organic cation transporterNon-inhibitor0.9522
CYP450 2C9 substrateNon-substrate0.8313
CYP450 2D6 substrateNon-substrate0.787
CYP450 3A4 substrateNon-substrate0.5125
CYP450 1A2 substrateNon-inhibitor0.876
CYP450 2C9 inhibitorNon-inhibitor0.8741
CYP450 2D6 inhibitorNon-inhibitor0.8804
CYP450 2C19 inhibitorNon-inhibitor0.7824
CYP450 3A4 inhibitorNon-inhibitor0.7074
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8481
Ames testNon AMES toxic0.8507
CarcinogenicityNon-carcinogens0.8626
BiodegradationNot ready biodegradable0.9385
Rat acute toxicity2.2020 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9975
hERG inhibition (predictor II)Non-inhibitor0.8259
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-MSsplash10-0a4i-9231000000-38ae7f2ed06536832823
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0169000000-a67b0a17e81dcb0dd736
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01tc-0395000000-192af2d27da131b76076
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-8953000000-b2b20cd913b39e9cd828
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udj-1900000000-c28eb3e4775e69642b65
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-055b-7940000000-389a07e1f70943841a0f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-5940000000-3e9c6ec32557d5021220
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]-182.57747
predicted
DeepCCS 1.0 (2019)
[M+H]+185.1161
predicted
DeepCCS 1.0 (2019)
[M+Na]+192.36101
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Acetyl-CoA acetyltransferase
Kind
Protein
Organism
Zoogloea ramigera
Pharmacological action
Unknown
General Function
Acetyl-coa c-acetyltransferase activity
Specific Function
Not Available
Gene Name
phbA
Uniprot ID
P07097
Uniprot Name
Acetyl-CoA acetyltransferase
Molecular Weight
40472.955 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 21:31 / Updated at June 12, 2020 16:52