NAV
Explore a selection of essential drug information below, or:
Unlock enhanced features & extensive drug insights. Create a free account.
Explore the full scope of our drug knowledge tailored for pharmaceutical research needs in our data library. Learn more.

2-ETHOXYETHYL (2S,3S)-4-((S)-2-BENZYL-3-OXO-4-((3AR,8R,8AS)-2-OXO-3,3A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D]OXAZOL-8-YL)-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUTAN-2-YLCARBAMATE

Explore a selection of our essential drug information below, or:

CREATE FREE ACCOUNT
Full Drug Profiles
Unlock enhanced features & extensive drug insights, including detailed interaction data & regulatory status. Create a free account.
SUBSCRIBERECOMMENDED FOR PHARMA
Data Packages
Explore the full scope of our drug knowledge tailored for pharmaceutical research needs in our data library. Learn more.

Identification

Generic Name
2-ETHOXYETHYL (2S,3S)-4-((S)-2-BENZYL-3-OXO-4-((3AR,8R,8AS)-2-OXO-3,3A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D]OXAZOL-8-YL)-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUTAN-2-YLCARBAMATE
DrugBank Accession Number
DB04623
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 625.7108
Monoisotopic: 625.278800617
Chemical Formula
C36H39N3O7
Synonyms
Not Available
Unlock the secrets to drugging the undruggable
Discover how groundbreaking research is turning "undruggable" targets into therapeutic opportunities.
Download eBook
Unlock the secrets to drugging the undruggable
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPol proteinNot AvailableHuman immunodeficiency virus 1
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Phenethylamines
Direct Parent
Amphetamines and derivatives
Alternative Parents
Indanes / Aralkylamines / Oxazolidinones / Vinylogous amides / Pyrrolines / 1,3-aminoalcohols / Carbamate esters / Secondary alcohols / Organic carbonic acids and derivatives / Cyclic ketones
show 9 more
Substituents
1,3-aminoalcohol / Alcohol / Allylamine / Amine / Amphetamine or derivatives / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Carbamic acid ester / Carbonic acid derivative
show 23 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
CGBRFCVAMLJVEA-ZGURCIGKSA-N
InChI
InChI=1S/C36H39N3O7/c1-2-44-17-18-45-34(42)38-28(19-23-11-5-3-6-12-23)29(40)21-36(20-24-13-7-4-8-14-24)33(41)27(22-37-36)30-25-15-9-10-16-26(25)31-32(30)46-35(43)39-31/h3-16,22,28-32,37,40H,2,17-21H2,1H3,(H,38,42)(H,39,43)/t28-,29-,30+,31+,32-,36-/m0/s1
IUPAC Name
2-ethoxyethyl N-[(2S,3S)-4-[(2S)-4-[(3aR,8R,8aS)-2-oxo-2H,3H,3aH,8H,8aH-indeno[1,2-d][1,3]oxazol-8-yl]-2-benzyl-3-oxo-2,3-dihydro-1H-pyrrol-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILES
CCOCCOC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@]1(CC2=CC=CC=C2)NC=C([C@@H]2[C@@H]3OC(=O)N[C@@H]3C3=CC=CC=C23)C1=O

References

General References
Not Available
PubChem Compound
5459358
PubChem Substance
46509051
ChemSpider
4573151
ZINC
ZINC000150339742
PDBe Ligand
AKC
PDB Entries
2bb9

Clinical Trials

Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package
PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns
Unlock 175K+ rows when you subscribe.View sample data

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 Solubility0.00245 mg/mLALOGPS
logP3.09ALOGPS
logP4.46Chemaxon
logS-5.4ALOGPS
pKa (Strongest Acidic)12.16Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area135.22 Å2Chemaxon
Rotatable Bond Count14Chemaxon
Refractivity170.55 m3·mol-1Chemaxon
Polarizability66.64 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9838
Blood Brain Barrier-0.9025
Caco-2 permeable-0.6798
P-glycoprotein substrateSubstrate0.9459
P-glycoprotein inhibitor INon-inhibitor0.5677
P-glycoprotein inhibitor IINon-inhibitor0.838
Renal organic cation transporterNon-inhibitor0.9085
CYP450 2C9 substrateNon-substrate0.7294
CYP450 2D6 substrateNon-substrate0.794
CYP450 3A4 substrateSubstrate0.6795
CYP450 1A2 substrateNon-inhibitor0.7018
CYP450 2C9 inhibitorNon-inhibitor0.7226
CYP450 2D6 inhibitorNon-inhibitor0.8884
CYP450 2C19 inhibitorNon-inhibitor0.6578
CYP450 3A4 inhibitorNon-inhibitor0.6471
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6365
Ames testNon AMES toxic0.6369
CarcinogenicityNon-carcinogens0.9492
BiodegradationNot ready biodegradable0.9945
Rat acute toxicity2.7973 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9393
hERG inhibition (predictor II)Inhibitor0.7489
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/MSsplash10-0570-1001396000-96fce3e677643979b5ec
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9100041000-6c4bc92451babf1a4ee7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-002k-9100021000-0127aceab68783a0c704
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-8202491000-2b521a4a215dc07daeed
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9215151000-2642da7ce15e2d074338
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9723020000-195019a99348d2d381a9
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-236.78065
predicted
DeepCCS 1.0 (2019)
[M+H]+238.46962
predicted
DeepCCS 1.0 (2019)
[M+Na]+244.62645
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Pol protein
Kind
Protein
Organism
Human immunodeficiency virus 1
Pharmacological action
Unknown
General Function
Aspartic-type endopeptidase activity
Specific Function
Not Available
Gene Name
pol
Uniprot ID
Q8Q3H0
Uniprot Name
Pol protein
Molecular Weight
10792.72 Da

Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52