[(1S)-4-(1-Aminobutylideneamino)-1-carboxybutyl]azanium

Identification

Name
[(1S)-4-(1-Aminobutylideneamino)-1-carboxybutyl]azanium
Accession Number
DB03710
Description
Not Available
Type
Small Molecule
Groups
Experimental
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Structure
Thumb
Weight
Average: 202.274
Monoisotopic: 202.155551899
Chemical Formula
C9H20N3O2
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UNitric oxide synthase, brainNot AvailableHumans
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
Affected organisms
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 l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-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
L-alpha-amino acids
Alternative Parents
Fatty acids and conjugates / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Carboximidamides / Carboxamidines / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
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Substituents
Aliphatic acyclic compound / Amidine / Amine / Amino acid / Carbonyl group / Carboximidamide / Carboxylic acid / Carboxylic acid amidine / Fatty acid / Hydrocarbon derivative
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Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
KRILJVOCVSUPMA-ZETCQYMHSA-O
InChI
InChI=1S/C9H19N3O2/c1-2-4-8(11)12-6-3-5-7(10)9(13)14/h7H,2-6,10H2,1H3,(H2,11,12)(H,13,14)/p+1/t7-/m0/s1
IUPAC Name
(1S)-4-[(E)-(1-aminobutylidene)amino]-1-carboxybutan-1-aminium
SMILES
CCC\C(N)=N/CCC[[email protected]]([NH3+])C(O)=O

References

General References
Not Available
PubChem Compound
131704256
PubChem Substance
46504611
ChemSpider
4451493
PDBe Ligand
VIO
PDB Entries
1mmw

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
logP-1.8ChemAxon
pKa (Strongest Acidic)2.39ChemAxon
pKa (Strongest Basic)11.81ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area103.32 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity65.35 m3·mol-1ChemAxon
Polarizability22.69 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6277
Blood Brain Barrier+0.5306
Caco-2 permeable-0.6928
P-glycoprotein substrateSubstrate0.6173
P-glycoprotein inhibitor INon-inhibitor0.9869
P-glycoprotein inhibitor IINon-inhibitor0.8813
Renal organic cation transporterNon-inhibitor0.8552
CYP450 2C9 substrateNon-substrate0.735
CYP450 2D6 substrateNon-substrate0.7413
CYP450 3A4 substrateNon-substrate0.8056
CYP450 1A2 substrateNon-inhibitor0.79
CYP450 2C9 inhibitorNon-inhibitor0.613
CYP450 2D6 inhibitorNon-inhibitor0.636
CYP450 2C19 inhibitorNon-inhibitor0.6296
CYP450 3A4 inhibitorNon-inhibitor0.9364
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9875
Ames testAMES toxic0.5058
CarcinogenicityNon-carcinogens0.8084
BiodegradationReady biodegradable0.8989
Rat acute toxicity2.0856 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9687
hERG inhibition (predictor II)Non-inhibitor0.9398
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Tetrahydrobiopterin binding
Specific Function
Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body. In the brain and peripheral nervous system, NO displays many properties of a neurotransmitter. P...
Gene Name
NOS1
Uniprot ID
P29475
Uniprot Name
Nitric oxide synthase, brain
Molecular Weight
160969.095 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. [PubMed:17139284]
  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. [PubMed:17016423]
  3. 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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on June 12, 2020 10:52

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