N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-3-[(2-thiophen-2-ylacetyl)amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
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Identification
- Generic Name
- N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-3-[(2-thiophen-2-ylacetyl)amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
- DrugBank Accession Number
- DB03524
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 621.745
Monoisotopic: 621.283234067 - Chemical Formula
- C29H43N5O8S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCholera enterotoxin subunit B Not Available Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961) - 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZIXIINLBMSXOQV-ADWZMSLQSA-N
- InChI
- InChI=1S/C29H43N5O8S/c30-5-2-7-33-9-11-34(12-10-33)8-3-6-31-28(40)19-14-20(32-24(36)17-22-4-1-13-43-22)16-21(15-19)41-29-27(39)26(38)25(37)23(18-35)42-29/h1,4,13-16,23,25-27,29,35,37-39H,2-3,5-12,17-18,30H2,(H,31,40)(H,32,36)/t23-,25+,26+,27-,29+/m1/s1
- IUPAC Name
- N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide
- SMILES
- NCCCN1CCN(CCCNC(=O)C2=CC(NC(=O)CC3=CC=CS3)=CC(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)=C2)CC1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 49867166
- PubChem Substance
- 46507127
- ChemSpider
- 25058390
- ZINC
- ZINC000058639008
- PDBe Ligand
- J12
- PDB Entries
- 1pzk
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 0.139 mg/mL ALOGPS logP 0.89 ALOGPS logP -1.4 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 12.16 Chemaxon pKa (Strongest Basic) 9.88 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 190.08 Å2 Chemaxon Rotatable Bond Count 14 Chemaxon Refractivity 162.38 m3·mol-1 Chemaxon Polarizability 66.54 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 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 - 0.8733 Blood Brain Barrier - 0.769 Caco-2 permeable - 0.7368 P-glycoprotein substrate Substrate 0.7707 P-glycoprotein inhibitor I Non-inhibitor 0.7414 P-glycoprotein inhibitor II Non-inhibitor 0.9517 Renal organic cation transporter Non-inhibitor 0.8099 CYP450 2C9 substrate Non-substrate 0.8531 CYP450 2D6 substrate Non-substrate 0.8471 CYP450 3A4 substrate Non-substrate 0.5078 CYP450 1A2 substrate Non-inhibitor 0.8947 CYP450 2C9 inhibitor Non-inhibitor 0.8331 CYP450 2D6 inhibitor Non-inhibitor 0.8286 CYP450 2C19 inhibitor Non-inhibitor 0.842 CYP450 3A4 inhibitor Non-inhibitor 0.8124 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9117 Ames test Non AMES toxic 0.5838 Carcinogenicity Non-carcinogens 0.8961 Biodegradation Not ready biodegradable 0.9212 Rat acute toxicity 2.3521 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9643 hERG inhibition (predictor II) Inhibitor 0.6601
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 222.00795 predictedDeepCCS 1.0 (2019) [M+H]+ 224.40352 predictedDeepCCS 1.0 (2019) [M+Na]+ 230.31606 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCholera enterotoxin subunit B
- Kind
- Protein
- Organism
- Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
- Pharmacological action
- Unknown
- General Function
- Host cell surface binding
- Specific Function
- The B subunit pentameric ring directs the A subunit to its target by binding to the GM1 gangliosides present on the surface of the intestinal epithelial cells. It can bind five GM1 gangliosides. It...
- Gene Name
- ctxB
- Uniprot ID
- P01556
- Uniprot Name
- Cholera enterotoxin subunit B
- Molecular Weight
- 13957.055 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52