NAV

(S)-2-(MERCAPTOMETHYL)-5-PHENYLPENTANOIC ACID

Identification

Generic Name
(S)-2-(MERCAPTOMETHYL)-5-PHENYLPENTANOIC ACID
DrugBank Accession Number
DB08161
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 224.319
Monoisotopic: 224.087100446
Chemical Formula
C12H16O2S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UClass B carbapenemase VIM-2Not AvailablePseudomonas putida
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 medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty acids and conjugates
Direct Parent
Medium-chain fatty acids
Alternative Parents
Branched fatty acids / Benzene and substituted derivatives / Monocarboxylic acids and derivatives / Carboxylic acids / Alkylthiols / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Alkylthiol / Aromatic homomonocyclic compound / Benzenoid / Branched fatty acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Medium-chain fatty acid / Monocarboxylic acid or derivatives
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
HEPZYEZEUMVYDV-LLVKDONJSA-N
InChI
InChI=1S/C12H16O2S/c13-12(14)11(9-15)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,15H,4,7-9H2,(H,13,14)/t11-/m1/s1
IUPAC Name
(2S)-5-phenyl-2-(sulfanylmethyl)pentanoic acid
SMILES
[H][C@](CS)(CCCC1=CC=CC=C1)C(O)=O

References

General References
Not Available
PubChem Compound
24748045
PubChem Substance
99444632
ChemSpider
25056998
ZINC
ZINC000013472467
PDBe Ligand
M5P
PDB Entries
2yz3

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 Solubility0.0444 mg/mLALOGPS
logP3.21ALOGPS
logP3.46Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)4.81Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area37.3 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity63.55 m3·mol-1Chemaxon
Polarizability24.84 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9771
Blood Brain Barrier+0.8154
Caco-2 permeable+0.5177
P-glycoprotein substrateNon-substrate0.7394
P-glycoprotein inhibitor INon-inhibitor0.9863
P-glycoprotein inhibitor IINon-inhibitor0.9018
Renal organic cation transporterNon-inhibitor0.8328
CYP450 2C9 substrateNon-substrate0.7897
CYP450 2D6 substrateNon-substrate0.8825
CYP450 3A4 substrateNon-substrate0.7872
CYP450 1A2 substrateNon-inhibitor0.8661
CYP450 2C9 inhibitorNon-inhibitor0.7768
CYP450 2D6 inhibitorNon-inhibitor0.9213
CYP450 2C19 inhibitorNon-inhibitor0.8723
CYP450 3A4 inhibitorNon-inhibitor0.9099
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8939
Ames testNon AMES toxic0.8443
CarcinogenicityNon-carcinogens0.8567
BiodegradationNot ready biodegradable0.5981
Rat acute toxicity2.2332 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8998
hERG inhibition (predictor II)Non-inhibitor0.9108
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-MSsplash10-00kf-5900000000-9b03072ee28ce13d7dbe
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-1004-0900000000-852546eafce51b6948f0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dj-7930000000-04f92a039ea73064c6c9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0kvo-5900000000-9229b906303d72688e85
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-3900000000-0a28f63bf0e674a764d2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9400000000-4a5f39f5998e75609fd1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9100000000-1987f3e4640d4eb29a21
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]-143.46217
predicted
DeepCCS 1.0 (2019)
[M+H]+145.8472
predicted
DeepCCS 1.0 (2019)
[M+Na]+152.70567
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Class B carbapenemase VIM-2
Kind
Protein
Organism
Pseudomonas putida
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Not Available
Gene Name
VIM-2
Uniprot ID
Q7BJM5
Uniprot Name
Class B carbapenemase VIM-2
Molecular Weight
28326.655 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 21:28 / Updated at June 12, 2020 16:52