NAV

11-[(MERCAPTOCARBONYL)OXY]UNDECANOIC ACID

Identification

Generic Name
11-[(MERCAPTOCARBONYL)OXY]UNDECANOIC ACID
DrugBank Accession Number
DB08712
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 262.366
Monoisotopic: 262.123879882
Chemical Formula
C12H22O4S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
U3-oxoacyl-[acyl-carrier-protein] synthase 3Not AvailableMycobacterium tuberculosis
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
Straight chain fatty acids / Organic thiocarbonic acid derivatives / Organic carbonic acids and derivatives / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic acyclic compound / Carbonic acid derivative / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Medium-chain fatty acid / Monocarboxylic acid or derivatives / Organic oxide / Organic oxygen 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
XSZQJZYGKSSUAF-UHFFFAOYSA-N
InChI
InChI=1S/C12H22O4S/c13-11(14)9-7-5-3-1-2-4-6-8-10-16-12(15)17/h1-10H2,(H,13,14)(H,15,17)
IUPAC Name
11-[(sulfanylcarbonyl)oxy]undecanoic acid
SMILES
OC(=O)CCCCCCCCCCOC(S)=O

References

General References
Not Available
PubChem Compound
24778468
PubChem Substance
99445183
ChemSpider
22378473
ZINC
ZINC000053683316
PDBe Ligand
VZZ
PDB Entries
2qo1

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 Solubility0.0151 mg/mLALOGPS
logP3.82ALOGPS
logP4.03Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)2.99Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area63.6 Å2Chemaxon
Rotatable Bond Count12Chemaxon
Refractivity68.43 m3·mol-1Chemaxon
Polarizability30.03 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8536
Blood Brain Barrier+0.815
Caco-2 permeable-0.6392
P-glycoprotein substrateNon-substrate0.7085
P-glycoprotein inhibitor INon-inhibitor0.9452
P-glycoprotein inhibitor IINon-inhibitor0.8433
Renal organic cation transporterNon-inhibitor0.9165
CYP450 2C9 substrateNon-substrate0.8323
CYP450 2D6 substrateNon-substrate0.881
CYP450 3A4 substrateNon-substrate0.7342
CYP450 1A2 substrateNon-inhibitor0.8862
CYP450 2C9 inhibitorNon-inhibitor0.8821
CYP450 2D6 inhibitorNon-inhibitor0.9507
CYP450 2C19 inhibitorNon-inhibitor0.885
CYP450 3A4 inhibitorNon-inhibitor0.8984
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9503
Ames testNon AMES toxic0.845
CarcinogenicityNon-carcinogens0.8593
BiodegradationReady biodegradable0.8854
Rat acute toxicity2.0435 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9364
hERG inhibition (predictor II)Non-inhibitor0.9132
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-MSsplash10-01ox-9710000000-7bc5cd1f87b983f12077
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001a-3910000000-e34ce6c92b808eb7ddc5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0h0r-8190000000-29d17f453d48d774f104
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-05v1-9510000000-e1a218792f2fa7d650d4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-003r-9360000000-d4067dd28db7cc5cbc38
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-003r-7910000000-cef63366d6d4451f1f57
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00ls-9000000000-59d0da5f3631e9761fcc
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]-157.31389
predicted
DeepCCS 1.0 (2019)
[M+H]+161.286
predicted
DeepCCS 1.0 (2019)
[M+Na]+170.44029
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. 3-oxoacyl-[acyl-carrier-protein] synthase 3
Kind
Protein
Organism
Mycobacterium tuberculosis
Pharmacological action
Unknown
General Function
Catalyzes the condensation reaction of fatty acid synthesis by the addition to an acyl acceptor of two carbons from malonyl-ACP. Catalyzes the first condensation reaction which initiates fatty acid synthesis and may therefore play a role in governing the total rate of fatty acid production. Possesses both acetoacetyl-ACP synthase and acetyl transacylase activities. Has some substrate specificity for long chain acyl-CoA such as myristoyl-CoA. Does not use acyl-CoA as primer. Its substrate specificity determines the biosynthesis of mycolic acid fatty acid chain, which is characteristic of mycobacterial cell wall.
Specific Function
3-oxoacyl-[acyl-carrier-protein] synthase activity
Gene Name
fabH
Uniprot ID
P9WNG3
Uniprot Name
3-oxoacyl-[acyl-carrier-protein] synthase 3
Molecular Weight
34872.13 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 21:34 / Updated at June 12, 2020 16:52