NAV

HYDROXY[3-(6-METHYLPYRIDIN-2-YL)PROPYL]FORMAMIDE

Identification

Generic Name
HYDROXY[3-(6-METHYLPYRIDIN-2-YL)PROPYL]FORMAMIDE
DrugBank Accession Number
DB08525
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 194.2304
Monoisotopic: 194.105527702
Chemical Formula
C10H14N2O2
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
UPeptide deformylaseNot AvailableStreptococcus pneumoniae (strain ATCC BAA-255 / R6)
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 methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyridines and derivatives
Sub Class
Methylpyridines
Direct Parent
Methylpyridines
Alternative Parents
Heteroaromatic compounds / Hydroxamic acids / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aromatic heteromonocyclic compound / Azacycle / Carbonyl group / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Hydroxamic acid / Methylpyridine / Organic nitrogen compound / Organic oxide
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
FJYUGRZKJXCRFF-UHFFFAOYSA-N
InChI
InChI=1S/C10H14N2O2/c1-9-4-2-5-10(11-9)6-3-7-12(14)8-13/h2,4-5,8,14H,3,6-7H2,1H3
IUPAC Name
N-hydroxy-N-[3-(6-methylpyridin-2-yl)propyl]formamide
SMILES
CC1=NC(CCCN(O)C=O)=CC=C1

References

General References
Not Available
PubChem Compound
5289331
PubChem Substance
99444996
ChemSpider
4451321
BindingDB
21685
ZINC
ZINC000014976920
PDBe Ligand
SB9
PDB Entries
2aie

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 Solubility3.35 mg/mLALOGPS
logP0.91ALOGPS
logP0.39Chemaxon
logS-1.8ALOGPS
pKa (Strongest Acidic)8.51Chemaxon
pKa (Strongest Basic)5.28Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area53.43 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity52.62 m3·mol-1Chemaxon
Polarizability20.96 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9068
Blood Brain Barrier+0.9704
Caco-2 permeable-0.5398
P-glycoprotein substrateNon-substrate0.6464
P-glycoprotein inhibitor INon-inhibitor0.9113
P-glycoprotein inhibitor IINon-inhibitor0.9794
Renal organic cation transporterNon-inhibitor0.7387
CYP450 2C9 substrateNon-substrate0.7698
CYP450 2D6 substrateNon-substrate0.7824
CYP450 3A4 substrateNon-substrate0.5
CYP450 1A2 substrateNon-inhibitor0.6193
CYP450 2C9 inhibitorNon-inhibitor0.8506
CYP450 2D6 inhibitorNon-inhibitor0.85
CYP450 2C19 inhibitorNon-inhibitor0.7814
CYP450 3A4 inhibitorNon-inhibitor0.6413
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8904
Ames testNon AMES toxic0.5573
CarcinogenicityNon-carcinogens0.8525
BiodegradationNot ready biodegradable0.9869
Rat acute toxicity2.2874 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9715
hERG inhibition (predictor II)Non-inhibitor0.8068
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-MSsplash10-0089-6900000000-2a42ab035c519517cbb9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001j-2900000000-73d7c528199925b174be
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9200000000-636f61743a0e7bae5e0c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001j-2900000000-81c027a420bad227318f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000y-4900000000-f1f364e2665a59ac77f1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9600000000-bc9abf9b3c19a9469121
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-4c9e791c463011c544fc
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]-140.1035
predicted
DeepCCS 1.0 (2019)
[M+H]+142.68631
predicted
DeepCCS 1.0 (2019)
[M+Na]+151.76843
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Peptide deformylase
Kind
Protein
Organism
Streptococcus pneumoniae (strain ATCC BAA-255 / R6)
Pharmacological action
Unknown
General Function
Peptide deformylase activity
Specific Function
Removes the formyl group from the N-terminal Met of newly synthesized proteins. Requires at least a dipeptide for an efficient rate of reaction. N-terminal L-methionine is a prerequisite for activi...
Gene Name
def
Uniprot ID
Q8DP79
Uniprot Name
Peptide deformylase
Molecular Weight
22691.88 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