1,3-bis-([3-[3-[3-(4-{3-[3-nitro-5-(galactopyranosyloxy)-benzoylamino]-propyl}-piperazin-1-yl)-propylamino-3,4-dioxo-cyclobutenyl]-amino-propoxy-ethoxy-ethoxy]-propyl-]amino-carbonyloxy)-2-amino-propane
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Identification
- Generic Name
- 1,3-bis-([3-[3-[3-(4-{3-[3-nitro-5-(galactopyranosyloxy)-benzoylamino]-propyl}-piperazin-1-yl)-propylamino-3,4-dioxo-cyclobutenyl]-amino-propoxy-ethoxy-ethoxy]-propyl-]amino-carbonyloxy)-2-amino-propane
- DrugBank Accession Number
- DB02572
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 1794.9032
Monoisotopic: 1793.845856915 - Chemical Formula
- C79H123N15O32
- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Phenolic glycosides
- Alternative Parents
- O-glycosyl compounds / Nitrobenzenes / Phenoxy compounds / Phenol ethers / Nitroaromatic compounds / Secondary alkylarylamines / N-alkylpiperazines / Oxanes / Monosaccharides / Vinylogous amides show 17 more
- Substituents
- 1,4-diazinane / Acetal / Alcohol / Allyl-type 1,3-dipolar organic compound / Amine / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / C-nitro compound / Carboximidic acid show 37 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BPHYTQORKHDHAH-OHNHNXIVSA-N
- InChI
- InChI=1S/C79H123N15O32/c80-53(49-121-78(109)87-15-7-31-117-35-39-119-37-33-115-29-5-13-83-62-60(66(99)68(62)101)81-9-1-17-89-21-25-91(26-22-89)19-3-11-85-74(107)51-41-54(93(111)112)45-56(43-51)123-76-72(105)70(103)64(97)58(47-95)125-76)50-122-79(110)88-16-8-32-118-36-40-120-38-34-116-30-6-14-84-63-61(67(100)69(63)102)82-10-2-18-90-23-27-92(28-24-90)20-4-12-86-75(108)52-42-55(94(113)114)46-57(44-52)124-77-73(106)71(104)65(98)59(48-96)126-77/h41-46,53,58-59,64-65,70-73,76-77,81-84,95-98,103-106H,1-40,47-50,80H2,(H,85,107)(H,86,108)(H,87,109)(H,88,110)/t53?,58-,59?,64+,65?,70+,71?,72-,73?,76+,77?/m1/s1
- IUPAC Name
- (Z)-N-[3-(4-{3-[(2-{14-[(E)-[(2-amino-3-{[(E)-{3-[2-(2-{3-[(2-{[3-(4-{3-[(Z)-[hydroxy(3-nitro-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methylidene]amino]propyl}piperazin-1-yl)propyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]propoxy}ethoxy)ethoxy]propyl}-C-hydroxycarbonimidoyl]oxy}propoxy)(hydroxy)methylidene]amino]-5,8,11-trioxa-1-azatetradecan-1-yl}-3,4-dioxocyclobut-1-en-1-yl)amino]propyl}piperazin-1-yl)propyl]-3-nitro-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzene-1-carboximidic acid
- SMILES
- NC(CO\C(O)=N\CCCOCCOCCOCCCNC1=C(NCCCN2CCN(CCC\N=C(/O)C3=CC(=CC(OC4OC(CO)C(O)C(O)C4O)=C3)[N+]([O-])=O)CC2)C(=O)C1=O)CO\C(O)=N\CCCOCCOCCOCCCNC1=C(NCCCN2CCN(CCC\N=C(/O)C3=CC(=CC(O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)=C3)[N+]([O-])=O)CC2)C(=O)C1=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1rf2
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 0.0723 mg/mL ALOGPS logP 1.5 ALOGPS logP -9.4 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 1.2 Chemaxon pKa (Strongest Basic) 8.78 Chemaxon Physiological Charge 3 Chemaxon Hydrogen Acceptor Count 43 Chemaxon Hydrogen Donor Count 17 Chemaxon Polar Surface Area 644.62 Å2 Chemaxon Rotatable Bond Count 64 Chemaxon Refractivity 451.97 m3·mol-1 Chemaxon Polarizability 194.58 Å3 Chemaxon Number of Rings 8 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 + 0.5586 Blood Brain Barrier - 0.8481 Caco-2 permeable - 0.6329 P-glycoprotein substrate Substrate 0.8684 P-glycoprotein inhibitor I Inhibitor 0.5437 P-glycoprotein inhibitor II Non-inhibitor 0.9241 Renal organic cation transporter Non-inhibitor 0.8974 CYP450 2C9 substrate Non-substrate 0.8854 CYP450 2D6 substrate Non-substrate 0.8298 CYP450 3A4 substrate Substrate 0.5423 CYP450 1A2 substrate Non-inhibitor 0.716 CYP450 2C9 inhibitor Non-inhibitor 0.7688 CYP450 2D6 inhibitor Non-inhibitor 0.851 CYP450 2C19 inhibitor Non-inhibitor 0.7312 CYP450 3A4 inhibitor Non-inhibitor 0.606 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.896 Ames test AMES toxic 0.5472 Carcinogenicity Non-carcinogens 0.8736 Biodegradation Not ready biodegradable 0.5491 Rat acute toxicity 2.6033 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.6556 hERG inhibition (predictor II) Inhibitor 0.6091
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
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 August 01, 2020 13:43