N-(3-carboxypropanoyl)-L-norvaline
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Identification
- Generic Name
- N-(3-carboxypropanoyl)-L-norvaline
- DrugBank Accession Number
- DB08554
- Background
N-(3-carboxypropanoyl)-L-norvaline is a solid. This compound belongs to the n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at his terminal nitrogen atom. This medication is known to target n-acetylornithine carbamoyltransferase and putative ornithine carbamoyltransferase.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 217.2191
Monoisotopic: 217.095022595 - Chemical Formula
- C9H15NO5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPutative ornithine carbamoyltransferase Not Available Bacteroides fragilis (strain ATCC 25285 / NCTC 9343) UN-acetylornithine carbamoyltransferase Not Available Xanthomonas campestris pv. campestris (strain ATCC 33913 / NCPPB 528 / LMG 568) - 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. View sample adverse effects data in our new Data Library!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 n-acyl-l-alpha-amino acids. These are n-acylated 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
- N-acyl-L-alpha-amino acids
- Alternative Parents
- Methyl-branched fatty acids / N-acyl amines / Dicarboxylic acids and derivatives / Secondary carboxylic acid amides / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Branched fatty acid / Carbonyl group / Carboxamide group / Carboxylic acid / Dicarboxylic acid or derivatives / Fatty acid / Fatty acyl / Fatty amide / Hydrocarbon derivative
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- HRAPDLBXHOBAKA-LURJTMIESA-N
- InChI
- InChI=1S/C9H15NO5/c1-2-3-6(9(14)15)10-7(11)4-5-8(12)13/h6H,2-5H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t6-/m0/s1
- IUPAC Name
- (2S)-2-(3-carboxypropanamido)pentanoic acid
- SMILES
- [H][C@@](CCC)(NC(=O)CCC(O)=O)C(O)=O
References
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 Water Solubility 9.55 mg/mL ALOGPS logP -0.1 ALOGPS logP 0.032 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 3.64 Chemaxon pKa (Strongest Basic) -2 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 103.7 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 49.96 m3·mol-1 Chemaxon Polarizability 21.3 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.7982 Blood Brain Barrier + 0.8805 Caco-2 permeable - 0.7681 P-glycoprotein substrate Non-substrate 0.6482 P-glycoprotein inhibitor I Non-inhibitor 0.9247 P-glycoprotein inhibitor II Non-inhibitor 0.9754 Renal organic cation transporter Non-inhibitor 0.9684 CYP450 2C9 substrate Non-substrate 0.7937 CYP450 2D6 substrate Non-substrate 0.845 CYP450 3A4 substrate Non-substrate 0.641 CYP450 1A2 substrate Non-inhibitor 0.9059 CYP450 2C9 inhibitor Non-inhibitor 0.9401 CYP450 2D6 inhibitor Non-inhibitor 0.9452 CYP450 2C19 inhibitor Non-inhibitor 0.9173 CYP450 3A4 inhibitor Non-inhibitor 0.9351 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9862 Ames test Non AMES toxic 0.9113 Carcinogenicity Non-carcinogens 0.9167 Biodegradation Ready biodegradable 0.9245 Rat acute toxicity 1.7519 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9859 hERG inhibition (predictor II) Non-inhibitor 0.9802
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0udl-6900000000-221af95a34aac6ad49df Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0g4i-5920000000-d0da6dbed0b327b81634 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-3920000000-ce248a3dcdd3209a6777 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-9300000000-1f059e4d2f78f6b047cd Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-02ta-6900000000-27753466872328a7782b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05fr-9000000000-234bc720bf930066e900 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0007-9000000000-852a0a4c3636c3aa30dd Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 143.78842 predictedDeepCCS 1.0 (2019) [M+H]+ 146.18398 predictedDeepCCS 1.0 (2019) [M+Na]+ 152.22333 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPutative ornithine carbamoyltransferase
- Kind
- Protein
- Organism
- Bacteroides fragilis (strain ATCC 25285 / NCTC 9343)
- Pharmacological action
- Unknown
- General Function
- Aspartate carbamoyltransferase activity
- Specific Function
- Not Available
- Gene Name
- Not Available
- Uniprot ID
- Q5LI27
- Uniprot Name
- Putative ornithine carbamoyltransferase
- Molecular Weight
- 36404.415 Da
References
- 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]
2. DetailsN-acetylornithine carbamoyltransferase
- Kind
- Protein
- Organism
- Xanthomonas campestris pv. campestris (strain ATCC 33913 / NCPPB 528 / LMG 568)
- Pharmacological action
- Unknown
- General Function
- N-acetylornithine carbamoyltransferase activity
- Specific Function
- Catalyzes the conversion of N-acetylornithine to N-acetylcitrulline in an alternative arginine biosynthesis pathway. The enzyme has no activity with ornithine.
- Gene Name
- argF'
- Uniprot ID
- Q8P8J2
- Uniprot Name
- N-acetylornithine carbamoyltransferase
- Molecular Weight
- 37872.96 Da
References
- 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 21:32 / Updated at June 12, 2020 16:52