[(1S)-4-(1-Aminobutylideneamino)-1-carboxybutyl]azanium
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Identification
- Generic Name
- [(1S)-4-(1-Aminobutylideneamino)-1-carboxybutyl]azanium
- DrugBank Accession Number
- DB03710
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 202.274
Monoisotopic: 202.155551899 - Chemical Formula
- C9H20N3O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UNitric oxide synthase, brain Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.
- 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 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 show 1 more
- Substituents
- Aliphatic acyclic compound / Amidine / Amine / Amino acid / Carbonyl group / Carboximidamide / Carboxylic acid / Carboxylic acid amidine / Fatty acid / Hydrocarbon derivative show 10 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- 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[C@H]([NH3+])C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1mmw
Clinical Trials
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
Property Value Source logP -1.8 Chemaxon pKa (Strongest Acidic) 2.39 Chemaxon pKa (Strongest Basic) 11.81 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 103.32 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 65.35 m3·mol-1 Chemaxon Polarizability 22.69 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.6277 Blood Brain Barrier + 0.5306 Caco-2 permeable - 0.6928 P-glycoprotein substrate Substrate 0.6173 P-glycoprotein inhibitor I Non-inhibitor 0.9869 P-glycoprotein inhibitor II Non-inhibitor 0.8813 Renal organic cation transporter Non-inhibitor 0.8552 CYP450 2C9 substrate Non-substrate 0.735 CYP450 2D6 substrate Non-substrate 0.7413 CYP450 3A4 substrate Non-substrate 0.8056 CYP450 1A2 substrate Non-inhibitor 0.79 CYP450 2C9 inhibitor Non-inhibitor 0.613 CYP450 2D6 inhibitor Non-inhibitor 0.636 CYP450 2C19 inhibitor Non-inhibitor 0.6296 CYP450 3A4 inhibitor Non-inhibitor 0.9364 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9875 Ames test AMES toxic 0.5058 Carcinogenicity Non-carcinogens 0.8084 Biodegradation Ready biodegradable 0.8989 Rat acute toxicity 2.0856 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9687 hERG inhibition (predictor II) Non-inhibitor 0.9398
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets

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1. DetailsNitric oxide synthase, brain
- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52