(S)-2-{Methyl-[2-(Naphthalene-2-Sulfonylamino)-5-(Naphthalene-2-Sulfonyloxy)-Benzoyl]-Amino}-Succinicacid
Star0
Identification
- Generic Name
- (S)-2-{Methyl-[2-(Naphthalene-2-Sulfonylamino)-5-(Naphthalene-2-Sulfonyloxy)-Benzoyl]-Amino}-Succinicacid
- DrugBank Accession Number
- DB01879
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 662.686
Monoisotopic: 662.102886442 - Chemical Formula
- C32H26N2O10S2
- 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
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UUDP-N-acetylglucosamine 1-carboxyvinyltransferase Not Available Enterobacter cloacae subsp. cloacae (strain ATCC 13047 / DSM 30054 / NBRC 13535 / NCDC 279-56) - 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 aspartic acid and derivatives. These are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic 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
- Aspartic acid and derivatives
- Alternative Parents
- 2-naphthalene sulfonamides / 2-naphthalene sulfonates / 2-naphthalene sulfonic acids and derivatives / Hippuric acids / N-acyl-alpha amino acids / Sulfanilides / Arylsulfonic acids and derivatives / Phenoxy compounds / Benzoyl derivatives / Organosulfonic acid esters show 11 more
- Substituents
- 2-naphthalene sulfonamide / 2-naphthalene sulfonate / 2-naphthalene sulfonic acid or derivatives / Aminosulfonyl compound / Aromatic homopolycyclic compound / Arylsulfonic acid or derivatives / Aspartic acid or derivatives / Benzamide / Benzenoid / Benzoic acid or derivatives show 31 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
- JOAALZBSMWLOPQ-LJAQVGFWSA-N
- InChI
- InChI=1S/C32H26N2O10S2/c1-34(29(32(38)39)19-30(35)36)31(37)27-18-24(44-46(42,43)26-14-11-21-7-3-5-9-23(21)17-26)12-15-28(27)33-45(40,41)25-13-10-20-6-2-4-8-22(20)16-25/h2-18,29,33H,19H2,1H3,(H,35,36)(H,38,39)/t29-/m0/s1
- IUPAC Name
- (2S)-2-{N-methyl-1-[2-(naphthalene-2-sulfonamido)-5-[(naphthalene-2-sulfonyl)oxy]phenyl]formamido}butanedioic acid
- SMILES
- [H][C@@](CC(O)=O)(N(C)C(=O)C1=C(NS(=O)(=O)C2=CC3=CC=CC=C3C=C2)C=CC(OS(=O)(=O)C2=CC3=CC=CC=C3C=C2)=C1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 656973
- PubChem Substance
- 46504961
- ChemSpider
- 571209
- ZINC
- ZINC000058661194
- PDBe Ligand
- TAV
- PDB Entries
- 1ybg
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 0.000444 mg/mL ALOGPS logP 3.6 ALOGPS logP 4.36 Chemaxon logS -6.2 ALOGPS pKa (Strongest Acidic) 2.38 Chemaxon pKa (Strongest Basic) -1.9 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 184.45 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 166.16 m3·mol-1 Chemaxon Polarizability 66.21 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8453 Blood Brain Barrier + 0.5311 Caco-2 permeable - 0.6597 P-glycoprotein substrate Non-substrate 0.6877 P-glycoprotein inhibitor I Non-inhibitor 0.7617 P-glycoprotein inhibitor II Non-inhibitor 0.6267 Renal organic cation transporter Non-inhibitor 0.9097 CYP450 2C9 substrate Non-substrate 0.5488 CYP450 2D6 substrate Non-substrate 0.8204 CYP450 3A4 substrate Non-substrate 0.528 CYP450 1A2 substrate Non-inhibitor 0.6031 CYP450 2C9 inhibitor Non-inhibitor 0.524 CYP450 2D6 inhibitor Non-inhibitor 0.8966 CYP450 2C19 inhibitor Non-inhibitor 0.5288 CYP450 3A4 inhibitor Inhibitor 0.5498 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6251 Ames test Non AMES toxic 0.6134 Carcinogenicity Carcinogens 0.565 Biodegradation Not ready biodegradable 0.9923 Rat acute toxicity 2.3284 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9607 hERG inhibition (predictor II) Non-inhibitor 0.7182
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 248.26537 predictedDeepCCS 1.0 (2019) [M+H]+ 250.16078 predictedDeepCCS 1.0 (2019) [M+Na]+ 255.93884 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Enterobacter cloacae subsp. cloacae (strain ATCC 13047 / DSM 30054 / NBRC 13535 / NCDC 279-56)
- Pharmacological action
- Unknown
- General Function
- Udp-n-acetylglucosamine 1-carboxyvinyltransferase activity
- Specific Function
- Cell wall formation. Adds enolpyruvyl to UDP-N-acetylglucosamine. Target for the antibiotic fosfomycin.
- Gene Name
- murA
- Uniprot ID
- P33038
- Uniprot Name
- UDP-N-acetylglucosamine 1-carboxyvinyltransferase
- Molecular Weight
- 44776.16 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52