N-{[6-(PENTYLOXY)NAPHTHALEN-2-YL]SULFONYL}-D-GLUTAMIC ACID
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Identification
- Generic Name
- N-{[6-(PENTYLOXY)NAPHTHALEN-2-YL]SULFONYL}-D-GLUTAMIC ACID
- DrugBank Accession Number
- DB08107
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 423.48
Monoisotopic: 423.135172849 - Chemical Formula
- C20H25NO7S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UUDP-N-acetylmuramoylalanine--D-glutamate ligase Not Available Escherichia coli (strain K12) - 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 glutamic acid and derivatives. These are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid 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
- Glutamic acid and derivatives
- Alternative Parents
- 2-naphthalene sulfonic acids and derivatives / 2-naphthalene sulfonamides / Alkyl aryl ethers / Organosulfonamides / Dicarboxylic acids and derivatives / Aminosulfonyl compounds / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides show 2 more
- Substituents
- 2-naphthalene sulfonamide / 2-naphthalene sulfonic acid or derivatives / Alkyl aryl ether / Aminosulfonyl compound / Aromatic homopolycyclic compound / Benzenoid / Carbonyl group / Carboxylic acid / Dicarboxylic acid or derivatives / Ether show 16 more
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- LIGACKDHLKEZFH-GOSISDBHSA-N
- InChI
- InChI=1S/C20H25NO7S/c1-2-3-4-11-28-16-7-5-15-13-17(8-6-14(15)12-16)29(26,27)21-18(20(24)25)9-10-19(22)23/h5-8,12-13,18,21H,2-4,9-11H2,1H3,(H,22,23)(H,24,25)/t18-/m1/s1
- IUPAC Name
- (2R)-2-[6-(pentyloxy)naphthalene-2-sulfonamido]pentanedioic acid
- SMILES
- [H][C@](CCC(O)=O)(NS(=O)(=O)C1=CC2=C(C=C1)C=C(OCCCCC)C=C2)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24755470
- PubChem Substance
- 99444578
- ChemSpider
- 24717166
- BindingDB
- 26445
- ChEMBL
- CHEMBL517944
- ZINC
- ZINC000016052547
- PDBe Ligand
- LK3
- PDB Entries
- 2uuo
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 0.00847 mg/mL ALOGPS logP 1.52 ALOGPS logP 3.1 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 2.97 Chemaxon pKa (Strongest Basic) -4.8 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 130 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 105.87 m3·mol-1 Chemaxon Polarizability 44.12 Å3 Chemaxon Number of Rings 2 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 + 0.995 Blood Brain Barrier + 0.6765 Caco-2 permeable - 0.6459 P-glycoprotein substrate Substrate 0.6599 P-glycoprotein inhibitor I Non-inhibitor 0.8276 P-glycoprotein inhibitor II Non-inhibitor 0.9616 Renal organic cation transporter Non-inhibitor 0.8645 CYP450 2C9 substrate Non-substrate 0.6173 CYP450 2D6 substrate Non-substrate 0.7732 CYP450 3A4 substrate Substrate 0.5934 CYP450 1A2 substrate Non-inhibitor 0.5957 CYP450 2C9 inhibitor Non-inhibitor 0.5923 CYP450 2D6 inhibitor Non-inhibitor 0.9012 CYP450 2C19 inhibitor Non-inhibitor 0.5341 CYP450 3A4 inhibitor Inhibitor 0.6364 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5433 Ames test Non AMES toxic 0.642 Carcinogenicity Non-carcinogens 0.8214 Biodegradation Not ready biodegradable 0.9779 Rat acute toxicity 2.3014 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8983 hERG inhibition (predictor II) Non-inhibitor 0.5057
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0mb9-2297800000-c9076f2baabc07db4fef Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0fk9-0024900000-009d388e3b3eaf6c9346 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0bt9-7972100000-34eee784158e5259880b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a6r-0195000000-c6a70195fd97d11011ea Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0096000000-e558d5f06ae86cfa77fb Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4l-9540000000-2ca73c40bea8546736b9 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]- 191.6808 predictedDeepCCS 1.0 (2019) [M+H]+ 194.07637 predictedDeepCCS 1.0 (2019) [M+Na]+ 200.3223 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Udp-n-acetylmuramoylalanine-d-glutamate ligase activity
- Specific Function
- Cell wall formation. Catalyzes the addition of glutamate to the nucleotide precursor UDP-N-acetylmuramoyl-L-alanine (UMA).
- Gene Name
- murD
- Uniprot ID
- P14900
- Uniprot Name
- UDP-N-acetylmuramoylalanine--D-glutamate ligase
- Molecular Weight
- 46973.185 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 21:28 / Updated at June 12, 2020 16:52