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N-[(2R)-2-{[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]carbonyl}hexyl]-N-hydroxyformamide

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Identification

Generic Name
N-[(2R)-2-{[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]carbonyl}hexyl]-N-hydroxyformamide
DrugBank Accession Number
DB08310
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 359.4195
Monoisotopic: 359.184506303
Chemical Formula
C19H25N3O4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPeptide deformylaseNot 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 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
Benzoxazoles / N-acylpyrrolidines / Benzenoids / Tertiary carboxylic acid amides / Oxazoles / Heteroaromatic compounds / Hydroxamic acids / Oxacyclic compounds / Azacyclic compounds / Organopnictogen compounds
show 4 more
Substituents
Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzoxazole / Beta amino acid or derivatives / Carbonyl group / Carboxamide group / Heteroaromatic compound / Hydrocarbon derivative
show 13 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
QDDZLTVSNABZIK-ZBFHGGJFSA-N
InChI
InChI=1S/C19H25N3O4/c1-2-3-7-14(12-21(25)13-23)19(24)22-11-6-9-16(22)18-20-15-8-4-5-10-17(15)26-18/h4-5,8,10,13-14,16,25H,2-3,6-7,9,11-12H2,1H3/t14-,16+/m1/s1
IUPAC Name
N-[(2R)-3-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]-2-butyl-3-oxopropyl]-N-hydroxyformamide
SMILES
[H][C@@](CCCC)(CN(O)C=O)C(=O)N1CCC[C@@]1([H])C1=NC2=C(O1)C=CC=C2

References

General References
Not Available
PubChem Compound
25134267
PubChem Substance
99444781
ChemSpider
24712637
BindingDB
50255030
ChEMBL
CHEMBL506649
ZINC
ZINC000040980708
PDBe Ligand
NVC
PDB Entries
3e3u

Clinical Trials

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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 Solubility0.16 mg/mLALOGPS
logP2.58ALOGPS
logP2.14Chemaxon
logS-3.4ALOGPS
pKa (Strongest Acidic)8.39Chemaxon
pKa (Strongest Basic)-0.37Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area86.88 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity95.3 m3·mol-1Chemaxon
Polarizability38.87 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.535
Caco-2 permeable-0.6711
P-glycoprotein substrateSubstrate0.6451
P-glycoprotein inhibitor INon-inhibitor0.5502
P-glycoprotein inhibitor IINon-inhibitor0.6674
Renal organic cation transporterNon-inhibitor0.8714
CYP450 2C9 substrateNon-substrate0.8291
CYP450 2D6 substrateNon-substrate0.8052
CYP450 3A4 substrateSubstrate0.5781
CYP450 1A2 substrateNon-inhibitor0.742
CYP450 2C9 inhibitorNon-inhibitor0.6193
CYP450 2D6 inhibitorNon-inhibitor0.9067
CYP450 2C19 inhibitorNon-inhibitor0.545
CYP450 3A4 inhibitorNon-inhibitor0.5974
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5511
Ames testNon AMES toxic0.5169
CarcinogenicityNon-carcinogens0.7118
BiodegradationNot ready biodegradable0.9784
Rat acute toxicity2.4451 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9477
hERG inhibition (predictor II)Non-inhibitor0.7653
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0009000000-3bc86f62f2674524a8d2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0019000000-b28316dc0ffef0c53683
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0532-3294000000-cf88d063bc4357df4e10
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-2009000000-3f988a73d43b55143b44
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-9321000000-04ce807552adb88487e2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-06du-5941000000-954d7ae29fa4ee88d891
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]-183.51274
predicted
DeepCCS 1.0 (2019)
[M+H]+186.02914
predicted
DeepCCS 1.0 (2019)
[M+Na]+194.25957
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Peptide deformylase
Kind
Protein
Organism
Mycobacterium tuberculosis
Pharmacological action
Unknown
General 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 activity but the enzyme has broad specificity at other positions (By similarity).
Specific Function
metal ion binding
Gene Name
def
Uniprot ID
P9WIJ3
Uniprot Name
Peptide deformylase
Molecular Weight
20938.52 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 21:30 / Updated at June 12, 2020 16:52