(R)-1-Para-Nitro-Phenyl-2-Azido-Ethanol

Identification

Generic Name
(R)-1-Para-Nitro-Phenyl-2-Azido-Ethanol
DrugBank Accession Number
DB04472
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 208.1741
Monoisotopic: 208.059640142
Chemical Formula
C8H8N4O3
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGalectin-9Not AvailableHumans
UHalohydrin dehalogenaseNot AvailableAgrobacterium tumefaciens
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 nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Nitrobenzenes
Direct Parent
Nitrobenzenes
Alternative Parents
Nitroaromatic compounds / Secondary alcohols / Azo imides / Azo compounds / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Organopnictogen compounds / Organic zwitterions / Organic oxides / Hydrocarbon derivatives
show 1 more
Substituents
Alcohol / Allyl-type 1,3-dipolar organic compound / Aromatic alcohol / Aromatic homomonocyclic compound / Azo compound / Azo imide / C-nitro compound / Hydrocarbon derivative / Nitroaromatic compound / Nitrobenzene
show 12 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
DHEGJYKMZJGYGW-QMMMGPOBSA-N
InChI
InChI=1S/C8H8N4O3/c9-11-10-5-8(13)6-1-3-7(4-2-6)12(14)15/h1-4,8,13H,5H2/t8-/m0/s1
IUPAC Name
(1R)-2-azido-1-(4-nitrophenyl)ethan-1-ol
SMILES
[H][C@](O)(CN=[N+]=[N-])C1=CC=C(C=C1)[N+]([O-])=O

References

General References
Not Available
PubChem Compound
11481186
PubChem Substance
46508026
ChemSpider
9656006
PDBe Ligand
RPN
PDB Entries
1px0 / 2zhm / 2zhn

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 Solubility2.7 mg/mLALOGPS
logP2.05ALOGPS
logP1.34Chemaxon
logS-1.9ALOGPS
pKa (Strongest Acidic)13.69Chemaxon
pKa (Strongest Basic)-3.5Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area92.8 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity51.45 m3·mol-1Chemaxon
Polarizability18.78 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9686
Blood Brain Barrier+0.7853
Caco-2 permeable+0.5323
P-glycoprotein substrateNon-substrate0.7571
P-glycoprotein inhibitor INon-inhibitor0.8629
P-glycoprotein inhibitor IINon-inhibitor0.9443
Renal organic cation transporterNon-inhibitor0.8164
CYP450 2C9 substrateNon-substrate0.7552
CYP450 2D6 substrateNon-substrate0.8259
CYP450 3A4 substrateNon-substrate0.6055
CYP450 1A2 substrateInhibitor0.6421
CYP450 2C9 inhibitorNon-inhibitor0.7885
CYP450 2D6 inhibitorNon-inhibitor0.9202
CYP450 2C19 inhibitorNon-inhibitor0.76
CYP450 3A4 inhibitorNon-inhibitor0.955
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8102
Ames testAMES toxic0.8872
CarcinogenicityCarcinogens 0.5765
BiodegradationReady biodegradable0.7022
Rat acute toxicity2.4667 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5
hERG inhibition (predictor II)Non-inhibitor0.8991
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-MSsplash10-0kdi-9600000000-48d2b043e14a3ad1bcbf
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]-124.81969
predicted
DeepCCS 1.0 (2019)
[M+H]+127.215744
predicted
DeepCCS 1.0 (2019)
[M+Na]+133.48384
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Signal transducer activity
Specific Function
Binds galactosides (PubMed:18005988). Has high affinity for the Forssman pentasaccharide (PubMed:18005988). Ligand for HAVCR2/TIM3 (PubMed:16286920). Binding to HAVCR2 induces T-helper type 1 lymph...
Gene Name
LGALS9
Uniprot ID
O00182
Uniprot Name
Galectin-9
Molecular Weight
39517.98 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]
Kind
Protein
Organism
Agrobacterium tumefaciens
Pharmacological action
Unknown
General Function
Oxidoreductase activity
Specific Function
Not Available
Gene Name
hheC
Uniprot ID
Q93D82
Uniprot Name
Halohydrin dehalogenase
Molecular Weight
27951.525 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52