NAV

(2r)-2-{[Formyl(Hydroxy)Amino]Methyl}Hexanoic Acid

Identification

Generic Name
(2r)-2-{[Formyl(Hydroxy)Amino]Methyl}Hexanoic Acid
DrugBank Accession Number
DB02625
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 189.209
Monoisotopic: 189.100107973
Chemical Formula
C8H15NO4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UFormylmethionine deformylase, putativeNot AvailablePlasmodium falciparum (isolate 3D7)
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 / Amino fatty acids / Hydroxamic acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic acyclic compound / Amino fatty acid / Branched fatty acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Hydroxamic acid / Medium-chain fatty acid / Monocarboxylic acid or derivatives
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
NOSUUIPGNMAALM-SSDOTTSWSA-N
InChI
InChI=1S/C8H15NO4/c1-2-3-4-7(8(11)12)5-9(13)6-10/h6-7,13H,2-5H2,1H3,(H,11,12)/t7-/m1/s1
IUPAC Name
(2R)-2-[(N-hydroxyformamido)methyl]hexanoic acid
SMILES
[H][C@@](CCCC)(CN(O)C=O)C(O)=O

References

General References
Not Available
PubChem Compound
5287843
PubChem Substance
46504579
ChemSpider
4450133
ZINC
ZINC000012502376
PDBe Ligand
BRR
PDB Entries
1rl4

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 Solubility16.4 mg/mLALOGPS
logP0.38ALOGPS
logP0.73Chemaxon
logS-1.1ALOGPS
pKa (Strongest Acidic)4.4Chemaxon
pKa (Strongest Basic)-5.7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area77.84 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity45.8 m3·mol-1Chemaxon
Polarizability19.28 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8279
Blood Brain Barrier+0.851
Caco-2 permeable-0.6405
P-glycoprotein substrateNon-substrate0.6451
P-glycoprotein inhibitor INon-inhibitor0.8949
P-glycoprotein inhibitor IINon-inhibitor0.9549
Renal organic cation transporterNon-inhibitor0.9536
CYP450 2C9 substrateNon-substrate0.8111
CYP450 2D6 substrateNon-substrate0.8149
CYP450 3A4 substrateNon-substrate0.609
CYP450 1A2 substrateNon-inhibitor0.8125
CYP450 2C9 inhibitorNon-inhibitor0.8271
CYP450 2D6 inhibitorNon-inhibitor0.9115
CYP450 2C19 inhibitorNon-inhibitor0.8272
CYP450 3A4 inhibitorNon-inhibitor0.8647
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9685
Ames testNon AMES toxic0.6164
CarcinogenicityNon-carcinogens0.6491
BiodegradationNot ready biodegradable0.7023
Rat acute toxicity2.0101 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9723
hERG inhibition (predictor II)Non-inhibitor0.849
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-MSsplash10-00fu-9300000000-d75f26fc15cb9f6db321
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9400000000-17ccc6ec0239528273a8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9300000000-0a7a629681cf78e22d45
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9300000000-deac33d8badf03311598
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-2565b8c6fc60b3313c15
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-68d063ed0adeea0d6119
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05mo-9000000000-62cc07601e0e78b4a27d
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]-135.11177
predicted
DeepCCS 1.0 (2019)
[M+H]+137.43184
predicted
DeepCCS 1.0 (2019)
[M+Na]+145.12283
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Formylmethionine deformylase, putative
Kind
Protein
Organism
Plasmodium falciparum (isolate 3D7)
Pharmacological action
Unknown
General Function
Peptide deformylase activity
Specific Function
Removes the formyl group from the N-terminal Met of newly synthesized proteins.
Gene Name
Not Available
Uniprot ID
Q8I372
Uniprot Name
Peptide deformylase
Molecular Weight
28393.87 Da

Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:44