N-Acetylproline
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Identification
- Generic Name
- N-Acetylproline
- DrugBank Accession Number
- DB03360
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 157.1671
Monoisotopic: 157.073893223 - Chemical Formula
- C7H11NO3
- Synonyms
- (2S)-1-acetylpyrrolidine-2-carboxylic acid
- (S)-(-)-N-acetylproline
- (S)-1-acetylpyrrolidine-2-carboxylic acid
- (S)-N-acetylproline
- 1-acetylproline
- Acetyl proline
- N-acetyl-L-proline
- External IDs
- NSC-280718
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U(5R)-carbapenem-3-carboxylate synthase Not Available Pectobacterium carotovorum subsp. carotovorum - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Proline and derivatives
- Alternative Parents
- N-acyl-L-alpha-amino acids / Pyrrolidine carboxylic acids / N-acylpyrrolidines / Tertiary carboxylic acid amides / Acetamides / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds show 3 more
- Substituents
- Acetamide / Aliphatic heteromonocyclic compound / Azacycle / Carbonyl group / Carboxamide group / Carboxylic acid / Hydrocarbon derivative / Monocarboxylic acid or derivatives / N-acyl-alpha amino acid or derivatives / N-acyl-alpha-amino acid show 14 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- L-proline derivative, pyrrolidinemonocarboxylic acid, N-acylpyrrolidine, N-acetyl-L-amino acid (CHEBI:21560)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- CC8XZ138VZ
- CAS number
- 68-95-1
- InChI Key
- GNMSLDIYJOSUSW-LURJTMIESA-N
- InChI
- InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
- IUPAC Name
- (2S)-1-acetylpyrrolidine-2-carboxylic acid
- SMILES
- [H][C@]1(CCCN1C(C)=O)C(O)=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0094701
- PubChem Compound
- 66141
- PubChem Substance
- 46505160
- ChemSpider
- 59528
- ChEBI
- 21560
- ChEMBL
- CHEMBL1234599
- ZINC
- ZINC000000119664
- PDBe Ligand
- N7P
- PDB Entries
- 1nx8 / 3p9y / 4avs / 4y69 / 4y6a / 4y6v / 5ivn / 5t1i / 6ax4 / 6i2g … show 3 more
Clinical Trials
- Clinical Trials
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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 517.0 mg/mL ALOGPS logP -0.51 ALOGPS logP -0.49 Chemaxon logS 0.52 ALOGPS pKa (Strongest Acidic) 3.89 Chemaxon pKa (Strongest Basic) -1.8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 57.61 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 37.63 m3·mol-1 Chemaxon Polarizability 15.47 Å3 Chemaxon Number of Rings 1 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 + 0.9664 Blood Brain Barrier + 0.9223 Caco-2 permeable + 0.6508 P-glycoprotein substrate Non-substrate 0.6238 P-glycoprotein inhibitor I Non-inhibitor 0.9045 P-glycoprotein inhibitor II Non-inhibitor 0.9628 Renal organic cation transporter Non-inhibitor 0.7688 CYP450 2C9 substrate Non-substrate 0.7444 CYP450 2D6 substrate Non-substrate 0.6066 CYP450 3A4 substrate Non-substrate 0.5386 CYP450 1A2 substrate Non-inhibitor 0.8702 CYP450 2C9 inhibitor Non-inhibitor 0.9328 CYP450 2D6 inhibitor Non-inhibitor 0.9566 CYP450 2C19 inhibitor Non-inhibitor 0.9296 CYP450 3A4 inhibitor Non-inhibitor 0.9794 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9688 Ames test Non AMES toxic 0.8537 Carcinogenicity Non-carcinogens 0.9547 Biodegradation Ready biodegradable 0.8839 Rat acute toxicity 1.8228 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9865 hERG inhibition (predictor II) Non-inhibitor 0.9655
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-01ox-9300000000-defdd568f7cdb7d56525 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03k9-7900000000-5b420b87b7ecd0f80bac Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0900000000-0977fa552ebd0a9ea40d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-9200000000-483357b6a0997da92ffc Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03dj-7900000000-99eca17a4d3fec51c60e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-07be-9200000000-a733cf158f8f084adb7b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-9000000000-22ca6b0dedd3bbd86bc1 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]- 133.8482912 predictedDarkChem Lite v0.1.0 [M-H]- 126.27463 predictedDeepCCS 1.0 (2019) [M+H]+ 133.4109912 predictedDarkChem Lite v0.1.0 [M+H]+ 129.10939 predictedDeepCCS 1.0 (2019) [M+Na]+ 133.8006912 predictedDarkChem Lite v0.1.0 [M+Na]+ 138.50664 predictedDeepCCS 1.0 (2019)
Targets
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1. Details(5R)-carbapenem-3-carboxylate synthase
- Kind
- Protein
- Organism
- Pectobacterium carotovorum subsp. carotovorum
- Pharmacological action
- Unknown
- General Function
- Catalyzes the Fe(2+) and alpha-ketoglutarate-dependent conversion of (3S,5S)-carbapenam to (5R)-carbapenem, an essential step in carbapenem antibiotic biosynthesis.
- Specific Function
- dioxygenase activity
- Gene Name
- carC
- Uniprot ID
- Q9XB59
- Uniprot Name
- (5R)-carbapenem-3-carboxylate synthase
- Molecular Weight
- 31610.68 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52