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1-(2-Ethanone)-2-Hydroxy-2-(1-Amino-2-Methyl-2-Ethanol)-4-(2-Dimethyl)Ethane-Imidazoline-5-One;Chromophore (Thr-Leu-Gly)

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Overview

Structure
DrugBank ID
DB02488
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
1-(2-Ethanone)-2-Hydroxy-2-(1-Amino-2-Methyl-2-Ethanol)-4-(2-Dimethyl)Ethane-Imidazoline-5-One;Chromophore (Thr-Leu-Gly)
DrugBank Accession Number
DB02488
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 271.3128
Monoisotopic: 271.153206175
Chemical Formula
C12H21N3O4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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
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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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
WOCXRZLDLXIZRL-UBHAPETDSA-N
InChI
InChI=1S/C12H21N3O4/c1-7(2)6-9-11(18)15(4-5-16)12(19,14-9)10(13)8(3)17/h5,7-8,10,17,19H,4,6,13H2,1-3H3/t8-,10+,12-/m1/s1
IUPAC Name
2-[(2R)-2-[(1S,2R)-1-amino-2-hydroxypropyl]-2-hydroxy-4-(2-methylpropyl)-5-oxo-2,5-dihydro-1H-imidazol-1-yl]acetaldehyde
SMILES
[H][C@](C)(O)[C@]([H])(N)[C@@]1(O)N=C(CC(C)C)C(=O)N1CC=O

References

General References
Not Available
PubChem Compound
17753917
PubChem Substance
46507037
ChemSpider
16743916
ZINC
ZINC000012502163
PDBe Ligand
CR0
PDB Entries
1s6z / 1z1p / 1z1q

Clinical Trials

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 Solubility4.87 mg/mLALOGPS
logP-0.5ALOGPS
logP-0.54Chemaxon
logS-1.8ALOGPS
pKa (Strongest Acidic)10.09Chemaxon
pKa (Strongest Basic)7.51Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area116.22 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity68.94 m3·mol-1Chemaxon
Polarizability27.61 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7887
Blood Brain Barrier-0.7991
Caco-2 permeable-0.6967
P-glycoprotein substrateSubstrate0.6406
P-glycoprotein inhibitor INon-inhibitor0.6379
P-glycoprotein inhibitor IINon-inhibitor0.7674
Renal organic cation transporterNon-inhibitor0.9
CYP450 2C9 substrateNon-substrate0.8219
CYP450 2D6 substrateNon-substrate0.8176
CYP450 3A4 substrateSubstrate0.5401
CYP450 1A2 substrateNon-inhibitor0.9107
CYP450 2C9 inhibitorNon-inhibitor0.8998
CYP450 2D6 inhibitorNon-inhibitor0.9196
CYP450 2C19 inhibitorNon-inhibitor0.8286
CYP450 3A4 inhibitorNon-inhibitor0.9751
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9908
Ames testNon AMES toxic0.755
CarcinogenicityNon-carcinogens0.8266
BiodegradationNot ready biodegradable0.9705
Rat acute toxicity2.5667 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9864
hERG inhibition (predictor II)Non-inhibitor0.9133
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-MSsplash10-05fs-9340000000-49a202f82d0afc131e88
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uk9-0090000000-1827deaadcdd8e8447f3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0190000000-642780a3491e481f4e9c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-2490000000-c67722f47899122e4094
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00e9-3950000000-108616d865f66be7051e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0g0b-2900000000-ad2778177c56f410ab09
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-044i-4930000000-d806aa5645e9fdce9a35
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]-160.95665
predicted
DeepCCS 1.0 (2019)
[M+H]+163.35222
predicted
DeepCCS 1.0 (2019)
[M+Na]+169.36024
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:17