NAV

5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISOPROPYL-HEXANOIC ACID

Identification

Generic Name
5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISOPROPYL-HEXANOIC ACID
DrugBank Accession Number
DB07581
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 271.3957
Monoisotopic: 271.214743799
Chemical Formula
C15H29NO3
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
TargetActionsOrganism
UGag-Pol polyproteinNot AvailableHIV-2
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 delta amino acids and derivatives. These are compounds containing a carboxylic acid group and an amino group at the C5 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
Delta amino acids and derivatives
Alternative Parents
Medium-chain hydroxy acids and derivatives / Medium-chain fatty acids / Methyl-branched fatty acids / Hydroxy fatty acids / Amino fatty acids / Secondary alcohols / Amino acids / 1,2-aminoalcohols / Monocarboxylic acids and derivatives / Carboxylic acids
show 5 more
Substituents
1,2-aminoalcohol / Alcohol / Aliphatic homomonocyclic compound / Amine / Amino acid / Amino fatty acid / Branched fatty acid / Carbonyl group / Carboxylic acid / Delta amino acid or derivatives
show 17 more
Molecular Framework
Aliphatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
SRFUYEFGHOTBHV-IHRRRGAJSA-N
InChI
InChI=1S/C15H29NO3/c1-10(2)12(15(18)19)9-14(17)13(16)8-11-6-4-3-5-7-11/h10-14,17H,3-9,16H2,1-2H3,(H,18,19)/t12-,13-,14-/m0/s1
IUPAC Name
(2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(propan-2-yl)hexanoic acid
SMILES
[H][C@](N)(CC1CCCCC1)[C@@]([H])(O)C[C@@]([H])(C(C)C)C(O)=O

References

General References
Not Available
PubChem Compound
5287976
PubChem Substance
99444052
ChemSpider
4450227
ZINC
ZINC000033821259
PDBe Ligand
CPV

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 Solubility0.389 mg/mLALOGPS
logP-0.11ALOGPS
logP0.3Chemaxon
logS-2.8ALOGPS
pKa (Strongest Acidic)4.52Chemaxon
pKa (Strongest Basic)9.87Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area83.55 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity75.24 m3·mol-1Chemaxon
Polarizability31.84 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9602
Blood Brain Barrier-0.6485
Caco-2 permeable-0.6785
P-glycoprotein substrateSubstrate0.5413
P-glycoprotein inhibitor INon-inhibitor0.9789
P-glycoprotein inhibitor IINon-inhibitor0.9867
Renal organic cation transporterNon-inhibitor0.8724
CYP450 2C9 substrateNon-substrate0.8391
CYP450 2D6 substrateNon-substrate0.7882
CYP450 3A4 substrateNon-substrate0.6289
CYP450 1A2 substrateNon-inhibitor0.8368
CYP450 2C9 inhibitorNon-inhibitor0.9426
CYP450 2D6 inhibitorNon-inhibitor0.9078
CYP450 2C19 inhibitorNon-inhibitor0.9432
CYP450 3A4 inhibitorNon-inhibitor0.9443
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9635
Ames testNon AMES toxic0.9181
CarcinogenicityNon-carcinogens0.927
BiodegradationNot ready biodegradable0.5822
Rat acute toxicity1.9466 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9674
hERG inhibition (predictor II)Non-inhibitor0.9337
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-MSsplash10-004i-3920000000-e9569e83ccb4ac48951f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-05i0-0190000000-756f4009502fbefcb851
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-d27794f67d2182c37bfd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4j-6890000000-6cd08dc1c602c1bced22
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-05di-2490000000-77f30caa843552597b1e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pb9-9720000000-4efe40c4904e62cf0e82
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a59-9710000000-e99c90d8fa244f9332d5
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]-172.85939
predicted
DeepCCS 1.0 (2019)
[M+H]+175.21739
predicted
DeepCCS 1.0 (2019)
[M+Na]+183.60121
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Gag-Pol polyprotein
Kind
Protein
Organism
HIV-2
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
Gene Name
gag-pol
Uniprot ID
P04584
Uniprot Name
Gag-Pol polyprotein
Molecular Weight
164644.035 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 21:23 / Updated at June 12, 2020 16:52