N-[4-({[5-(DIMETHYLAMINO)-1-NAPHTHYL]SULFONYL}AMINO)BUTYL]-3-SULFANYLPROPANAMIDE
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Identification
- Generic Name
- N-[4-({[5-(DIMETHYLAMINO)-1-NAPHTHYL]SULFONYL}AMINO)BUTYL]-3-SULFANYLPROPANAMIDE
- DrugBank Accession Number
- DB07526
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 409.566
Monoisotopic: 409.149383125 - Chemical Formula
- C19H27N3O3S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBeta-lactamase IMP-1 Not Available Serratia marcescens - 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 1-naphthalene sulfonic acids and derivatives. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group (or a derivative thereof) at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Naphthalenes
- Sub Class
- Naphthalene sulfonic acids and derivatives
- Direct Parent
- 1-naphthalene sulfonic acids and derivatives
- Alternative Parents
- 1-naphthalene sulfonamides / Dialkylarylamines / Organosulfonamides / Aminosulfonyl compounds / Secondary carboxylic acid amides / Amino acids and derivatives / Alkylthiols / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives show 1 more
- Substituents
- 1-naphthalene sulfonamide / 1-naphthalene sulfonic acid or derivatives / Alkylthiol / Amine / Amino acid or derivatives / Aminosulfonyl compound / Aromatic homopolycyclic compound / Carbonyl group / Carboxamide group / Carboxylic acid derivative show 17 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
- XPCVYJATJSZGJU-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H27N3O3S2/c1-22(2)17-9-5-8-16-15(17)7-6-10-18(16)27(24,25)21-13-4-3-12-20-19(23)11-14-26/h5-10,21,26H,3-4,11-14H2,1-2H3,(H,20,23)
- IUPAC Name
- N-{4-[5-(dimethylamino)naphthalene-1-sulfonamido]butyl}-3-sulfanylpropanamide
- SMILES
- CN(C)C1=C2C=CC=C(C2=CC=C1)S(=O)(=O)NCCCCNC(=O)CCS
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11963499
- PubChem Substance
- 99443997
- ChemSpider
- 10137669
- ZINC
- ZINC000053683079
- PDBe Ligand
- C4H
- PDB Entries
- 2doo
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 0.00755 mg/mL ALOGPS logP 2.48 ALOGPS logP 2.17 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 9.7 Chemaxon pKa (Strongest Basic) 4.63 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 78.51 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 113.33 m3·mol-1 Chemaxon Polarizability 45.48 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 + 0.9807 Blood Brain Barrier + 0.9203 Caco-2 permeable - 0.6677 P-glycoprotein substrate Substrate 0.6188 P-glycoprotein inhibitor I Inhibitor 0.5137 P-glycoprotein inhibitor II Inhibitor 0.6042 Renal organic cation transporter Non-inhibitor 0.8056 CYP450 2C9 substrate Non-substrate 0.6155 CYP450 2D6 substrate Non-substrate 0.785 CYP450 3A4 substrate Substrate 0.5304 CYP450 1A2 substrate Non-inhibitor 0.6931 CYP450 2C9 inhibitor Inhibitor 0.5608 CYP450 2D6 inhibitor Non-inhibitor 0.5853 CYP450 2C19 inhibitor Inhibitor 0.5727 CYP450 3A4 inhibitor Non-inhibitor 0.5137 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8849 Ames test Non AMES toxic 0.6816 Carcinogenicity Non-carcinogens 0.7407 Biodegradation Not ready biodegradable 0.9909 Rat acute toxicity 2.4482 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8757 hERG inhibition (predictor II) Inhibitor 0.5737
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0000900000-44c11dad70867b7bab7a Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0021900000-407d2c14bfcfab5dd790 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-05gl-1079200000-3ae5f741475a2450ce82 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00fr-3529000000-ba2fa87d3ab90fde172b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0hh9-4292000000-c3f8d161232af2c95cb1 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-9310000000-e13a9c3d3dd12abcf7a7 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]- 181.92632 predictedDeepCCS 1.0 (2019) [M+H]+ 184.28432 predictedDeepCCS 1.0 (2019) [M+Na]+ 191.01604 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsBeta-lactamase IMP-1
- Kind
- Protein
- Organism
- Serratia marcescens
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Confers resistance to imipenem and broad-spectrum beta-lactams. Also hydrolyzes carbapenems.
- Gene Name
- Not Available
- Uniprot ID
- P52699
- Uniprot Name
- Beta-lactamase IMP-1
- Molecular Weight
- 27119.985 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 21:23 / Updated at June 12, 2020 16:52