NAV

(2-BROMOETHYL)(2-'FORMYL-4'-AMINOPHENYL) ACETATE

Identification

Generic Name
(2-BROMOETHYL)(2-'FORMYL-4'-AMINOPHENYL) ACETATE
DrugBank Accession Number
DB07955
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 286.122
Monoisotopic: 285.000055902
Chemical Formula
C11H12BrNO3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UChymotrypsin-like elastase family member 1Not AvailableHumans
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 benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoyl derivatives
Direct Parent
Benzoyl derivatives
Alternative Parents
Benzaldehydes / Aniline and substituted anilines / Carboxylic acid esters / Amino acids and derivatives / Monocarboxylic acids and derivatives / Primary amines / Organopnictogen compounds / Organobromides / Organic oxides / Hydrocarbon derivatives
show 1 more
Substituents
Aldehyde / Alkyl bromide / Alkyl halide / Amine / Amino acid or derivatives / Aniline or substituted anilines / Aromatic homomonocyclic compound / Aryl-aldehyde / Benzaldehyde / Benzoyl
show 14 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
SMKXVWWBCFWRMP-UHFFFAOYSA-N
InChI
InChI=1S/C11H12BrNO3/c12-3-4-16-11(15)6-8-1-2-10(13)5-9(8)7-14/h1-2,5,7H,3-4,6,13H2
IUPAC Name
2-bromoethyl 2-(4-amino-2-formylphenyl)acetate
SMILES
NC1=CC(C=O)=C(CC(=O)OCCBr)C=C1

References

General References
Not Available
PubChem Compound
4634717
PubChem Substance
99444426
ChemSpider
3824992
ZINC
ZINC000006815590
PDBe Ligand
IBR
PDB Entries
9est

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 Solubility0.119 mg/mLALOGPS
logP1.82ALOGPS
logP1.49Chemaxon
logS-3.4ALOGPS
pKa (Strongest Basic)3.14Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area69.39 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity65.75 m3·mol-1Chemaxon
Polarizability24.82 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9676
Blood Brain Barrier+0.9568
Caco-2 permeable+0.5
P-glycoprotein substrateNon-substrate0.8282
P-glycoprotein inhibitor INon-inhibitor0.7626
P-glycoprotein inhibitor IINon-inhibitor0.8443
Renal organic cation transporterNon-inhibitor0.8017
CYP450 2C9 substrateNon-substrate0.8791
CYP450 2D6 substrateNon-substrate0.859
CYP450 3A4 substrateNon-substrate0.7354
CYP450 1A2 substrateInhibitor0.6319
CYP450 2C9 inhibitorNon-inhibitor0.6776
CYP450 2D6 inhibitorNon-inhibitor0.8974
CYP450 2C19 inhibitorInhibitor0.5308
CYP450 3A4 inhibitorNon-inhibitor0.7325
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6839
Ames testNon AMES toxic0.6563
CarcinogenicityNon-carcinogens0.7736
BiodegradationNot ready biodegradable0.7755
Rat acute toxicity2.5187 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9006
hERG inhibition (predictor II)Non-inhibitor0.8625
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-MSsplash10-001i-0900000000-94d269e9891ef8d38e83
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fal-2900000000-1394ed51315105d732a7
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0019-0950000000-1049d853c64a4ec51b0c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0kcr-4900000000-c10e40c5adb7a53f2dec
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00e9-0900000000-16279222be2985df1e14
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-053r-3900000000-6a77e31dc888d74f2edc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a59-1900000000-7fb6ca13a6adf34cc55c
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]-146.26973
predicted
DeepCCS 1.0 (2019)
[M+H]+148.6468
predicted
DeepCCS 1.0 (2019)
[M+Na]+154.75722
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Chymotrypsin-like elastase family member 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
Acts upon elastin.
Gene Name
CELA1
Uniprot ID
Q9UNI1
Uniprot Name
Chymotrypsin-like elastase family member 1
Molecular Weight
27797.995 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 21:27 / Updated at June 12, 2020 16:52