NAV

CYCLOHEXYL-NORSTATINE

Identification

Generic Name
CYCLOHEXYL-NORSTATINE
DrugBank Accession Number
DB08288
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 243.3425
Monoisotopic: 243.183443671
Chemical Formula
C13H25NO3
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

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 beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Beta amino acids and derivatives
Alternative Parents
Fatty acid esters / Monosaccharides / Secondary alcohols / Carboxylic acid esters / Monocarboxylic acids and derivatives / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Alcohol / Aliphatic homomonocyclic compound / Amine / Beta amino acid or derivatives / Carbonyl group / Carboxylic acid ester / Fatty acid ester / Fatty acyl / Hydrocarbon derivative / Monocarboxylic acid or derivatives
Molecular Framework
Aliphatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
GSYSEQUYQXPNHH-NWDGAFQWSA-N
InChI
InChI=1S/C13H25NO3/c1-9(2)17-13(16)12(15)11(14)8-10-6-4-3-5-7-10/h9-12,15H,3-8,14H2,1-2H3/t11-,12+/m0/s1
IUPAC Name
propan-2-yl (2R,3S)-3-amino-4-cyclohexyl-2-hydroxybutanoate
SMILES
[H][C@](N)(CC1CCCCC1)[C@@]([H])(O)C(=O)OC(C)C

References

General References
Not Available
PubChem Compound
5289045
PubChem Substance
99444759
ChemSpider
4451088
ZINC
ZINC000005977113
PDBe Ligand
NOR
PDB Entries
1czi

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 Solubility1.44 mg/mLALOGPS
logP1.89ALOGPS
logP1.83Chemaxon
logS-2.2ALOGPS
pKa (Strongest Acidic)12.14Chemaxon
pKa (Strongest Basic)8.93Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area72.55 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity66.07 m3·mol-1Chemaxon
Polarizability27.99 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9265
Blood Brain Barrier-0.801
Caco-2 permeable-0.6949
P-glycoprotein substrateSubstrate0.5
P-glycoprotein inhibitor INon-inhibitor0.9353
P-glycoprotein inhibitor IINon-inhibitor0.8368
Renal organic cation transporterNon-inhibitor0.8885
CYP450 2C9 substrateNon-substrate0.8475
CYP450 2D6 substrateNon-substrate0.7655
CYP450 3A4 substrateNon-substrate0.6435
CYP450 1A2 substrateNon-inhibitor0.7972
CYP450 2C9 inhibitorNon-inhibitor0.8774
CYP450 2D6 inhibitorNon-inhibitor0.9288
CYP450 2C19 inhibitorNon-inhibitor0.9016
CYP450 3A4 inhibitorNon-inhibitor0.9639
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9268
Ames testNon AMES toxic0.7583
CarcinogenicityNon-carcinogens0.9187
BiodegradationNot ready biodegradable0.6989
Rat acute toxicity2.0092 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9795
hERG inhibition (predictor II)Non-inhibitor0.8796
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-MSsplash10-0a4l-9810000000-66b2896abf16b317d034
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-908314c24f808fad4a14
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f9x-1490000000-6d5f256759975cb42260
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-053u-9720000000-0524085e7698b52b5b2a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000t-9500000000-b7f678129dc20d762cb4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a59-9800000000-c05a21f7d9944e4445da
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9200000000-90328d970616f610537f
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]-158.25957
predicted
DeepCCS 1.0 (2019)
[M+H]+160.61757
predicted
DeepCCS 1.0 (2019)
[M+Na]+167.45764
predicted
DeepCCS 1.0 (2019)

Drug created at September 15, 2010 21:30 / Updated at June 12, 2020 16:52