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2-(3-BENZOYLPHENOXY)ETHYL(HYDROXY)FORMAMIDE

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Identification

Generic Name
2-(3-BENZOYLPHENOXY)ETHYL(HYDROXY)FORMAMIDE
DrugBank Accession Number
DB08524
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 285.2946
Monoisotopic: 285.100107973
Chemical Formula
C16H15NO4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
APeptide deformylase
inhibitor
Staphylococcus aureus
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 benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzophenones
Direct Parent
Benzophenones
Alternative Parents
Diphenylmethanes / Aryl-phenylketones / Phenoxy compounds / Phenol ethers / Benzoyl derivatives / Alkyl aryl ethers / Hydroxamic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides
show 1 more
Substituents
Alkyl aryl ether / Aromatic homomonocyclic compound / Aryl ketone / Aryl-phenylketone / Benzophenone / Benzoyl / Carbonyl group / Carboxylic acid derivative / Diphenylmethane / Ether
show 11 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
ZHFKBNAHHTUQBH-UHFFFAOYSA-N
InChI
InChI=1S/C16H15NO4/c18-12-17(20)9-10-21-15-8-4-7-14(11-15)16(19)13-5-2-1-3-6-13/h1-8,11-12,20H,9-10H2
IUPAC Name
N-[2-(3-benzoylphenoxy)ethyl]-N-hydroxyformamide
SMILES
ON(CCOC1=CC=CC(=C1)C(=O)C1=CC=CC=C1)C=O

References

General References
Not Available
PubChem Compound
5289330
PubChem Substance
99444995
ChemSpider
4451320
BindingDB
21684
ZINC
ZINC000014976917
PDBe Ligand
SB8
PDB Entries
2aia

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 Solubility0.0417 mg/mLALOGPS
logP1.85ALOGPS
logP2.24Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)8.27Chemaxon
pKa (Strongest Basic)-4.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area66.84 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity77.76 m3·mol-1Chemaxon
Polarizability29.06 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9405
Blood Brain Barrier+0.8458
Caco-2 permeable-0.6111
P-glycoprotein substrateNon-substrate0.6047
P-glycoprotein inhibitor IInhibitor0.6435
P-glycoprotein inhibitor IIInhibitor0.6057
Renal organic cation transporterNon-inhibitor0.7345
CYP450 2C9 substrateNon-substrate0.802
CYP450 2D6 substrateNon-substrate0.8145
CYP450 3A4 substrateSubstrate0.5301
CYP450 1A2 substrateNon-inhibitor0.6318
CYP450 2C9 inhibitorNon-inhibitor0.7063
CYP450 2D6 inhibitorNon-inhibitor0.8025
CYP450 2C19 inhibitorNon-inhibitor0.6871
CYP450 3A4 inhibitorNon-inhibitor0.6211
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6046
Ames testAMES toxic0.5999
CarcinogenicityNon-carcinogens0.7969
BiodegradationNot ready biodegradable0.9002
Rat acute toxicity2.1700 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8751
hERG inhibition (predictor II)Non-inhibitor0.6491
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-MSsplash10-0adi-5970000000-e623cef3d75d0126c5cd
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-052r-8690000000-abe747ad648803e926a9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-2900000000-8ccc59da1bc803af98bc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000e-8940000000-f9a028f91652520d5d3c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-8490000000-0d2b12d28fd10cb104f6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9400000000-64d7dd67d38c59347878
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-08fr-9300000000-7394ddc68c2ad4fcf719
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]-160.35066
predicted
DeepCCS 1.0 (2019)
[M+H]+162.70866
predicted
DeepCCS 1.0 (2019)
[M+Na]+168.8018
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Peptide deformylase
Kind
Protein
Organism
Staphylococcus aureus
Pharmacological action
Yes
Actions
Inhibitor
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
P68826
Uniprot Name
Peptide deformylase
Molecular Weight
20558.39 Da
References
  1. Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Details2. Peptide deformylase
Kind
Protein
Organism
Streptococcus pneumoniae (strain ATCC BAA-255 / R6)
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.
Specific Function
metal ion binding
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 August 26, 2024 19:22