NAV

(3s)-3-Amino-1-(Cyclopropylamino)Heptane-2,2-Diol

Identification

Generic Name
(3s)-3-Amino-1-(Cyclopropylamino)Heptane-2,2-Diol
DrugBank Accession Number
DB02408
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 202.2939
Monoisotopic: 202.168127958
Chemical Formula
C10H22N2O2
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
UMethionine aminopeptidaseNot AvailableStaphylococcus aureus (strain Mu50 / ATCC 700699)
UMethionine aminopeptidaseNot AvailableStaphylococcus aureus (strain MW2)
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 dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Amines
Direct Parent
Dialkylamines
Alternative Parents
Carbonyl hydrates / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
Substituents
Aliphatic homomonocyclic compound / Carbonyl hydrate / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Organopnictogen compound / Primary aliphatic amine / Primary amine / Secondary aliphatic amine
Molecular Framework
Aliphatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
AYBDGNNJGBFOBQ-VIFPVBQESA-N
InChI
InChI=1S/C10H22N2O2/c1-2-3-4-9(11)10(13,14)7-12-8-5-6-8/h8-9,12-14H,2-7,11H2,1H3/t9-/m0/s1
IUPAC Name
(3S)-3-amino-1-(cyclopropylamino)heptane-2,2-diol
SMILES
[H][C@](N)(CCCC)C(O)(O)CNC1CC1

References

General References
Not Available
PubChem Compound
448219
PubChem Substance
46508189
ChemSpider
395092
ZINC
ZINC000006379527
PDBe Ligand
M1C
PDB Entries
1qxw

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 Solubility46.8 mg/mLALOGPS
logP0.12ALOGPS
logP0.48Chemaxon
logS-0.64ALOGPS
pKa (Strongest Acidic)11.15Chemaxon
pKa (Strongest Basic)9.08Chemaxon
Physiological Charge2Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area78.51 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity55.43 m3·mol-1Chemaxon
Polarizability23.67 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7641
Blood Brain Barrier-0.5813
Caco-2 permeable-0.5964
P-glycoprotein substrateSubstrate0.6285
P-glycoprotein inhibitor INon-inhibitor0.9596
P-glycoprotein inhibitor IINon-inhibitor0.9463
Renal organic cation transporterNon-inhibitor0.8896
CYP450 2C9 substrateNon-substrate0.7615
CYP450 2D6 substrateNon-substrate0.7317
CYP450 3A4 substrateNon-substrate0.7271
CYP450 1A2 substrateNon-inhibitor0.7497
CYP450 2C9 inhibitorNon-inhibitor0.856
CYP450 2D6 inhibitorNon-inhibitor0.7013
CYP450 2C19 inhibitorNon-inhibitor0.8351
CYP450 3A4 inhibitorNon-inhibitor0.9142
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9339
Ames testNon AMES toxic0.7235
CarcinogenicityNon-carcinogens0.8371
BiodegradationReady biodegradable0.7418
Rat acute toxicity2.0723 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9839
hERG inhibition (predictor II)Non-inhibitor0.8718
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-MSsplash10-000i-9300000000-9b4ac677c820329b7871
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014r-0900000000-2f52e88f24bdf6820cde
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0190000000-506e33cd684ca5495c3e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014j-3910000000-bfd9056005303be2aa9c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ue9-2940000000-5133aecd2ab9a2896626
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-066r-9100000000-bd0ca058379aebee56d9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-002f-9810000000-7a250ccc35e6ff1fe1bb
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]-148.52272
predicted
DeepCCS 1.0 (2019)
[M+H]+150.9183
predicted
DeepCCS 1.0 (2019)
[M+Na]+156.91112
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Methionine aminopeptidase
Kind
Protein
Organism
Staphylococcus aureus (strain Mu50 / ATCC 700699)
Pharmacological action
Unknown
General Function
Removes the N-terminal methionine from nascent proteins. The N-terminal methionine is often cleaved when the second residue in the primary sequence is small and uncharged (Met-Ala-, Cys, Gly, Pro, Ser, Thr, or Val). Requires deformylation of the N(alpha)-formylated initiator methionine before it can be hydrolyzed.
Specific Function
Aminopeptidase activity
Gene Name
map
Uniprot ID
P0A078
Uniprot Name
Methionine aminopeptidase
Molecular Weight
27502.085 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]
Details2. Methionine aminopeptidase
Kind
Protein
Organism
Staphylococcus aureus (strain MW2)
Pharmacological action
Unknown
General Function
Metalloaminopeptidase activity
Specific Function
Removes the N-terminal methionine from nascent proteins. The N-terminal methionine is often cleaved when the second residue in the primary sequence is small and uncharged (Met-Ala-, Cys, Gly, Pro, ...
Gene Name
map
Uniprot ID
P0A079
Uniprot Name
Methionine aminopeptidase
Molecular Weight
27502.085 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:16