EP-217609
Star0
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- EP-217609
- DrugBank Accession Number
- DB18393
- Background
Not Available
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 2647.75
Monoisotopic: 2645.691925878 - Chemical Formula
- C95H151N11O59S8
- Synonyms
- EP217609
- External IDs
- EP 217609
- EP-217609
- EP217609
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
- Not Available
- 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- R6464792NG
- CAS number
- 894494-99-6
- InChI Key
- QIBHGITUGYXJDF-UDLCEBFESA-N
- InChI
- InChI=1S/C95H151N11O59S8/c1-48-41-57(138-4)49(2)50(3)83(48)167(118,119)105-54(86(111)102-55(87(112)106-32-18-13-19-33-106)42-51-25-27-52(28-26-51)84(96)97)43-64(109)99-30-20-24-63(108)101-53(21-16-17-29-98-62(107)23-15-14-22-61-65-56(47-166-61)103-95(117)104-65)85(110)100-31-34-147-35-36-148-37-38-149-39-40-150-66-58(44-151-168(120,121)122)155-91(78(143-9)69(66)139-5)159-73-71(141-7)80(145-11)93(162-76(73)88(113)114)158-68-60(46-153-170(126,127)128)156-94(82(165-173(135,136)137)75(68)163-171(129,130)131)160-74-72(142-8)79(144-10)92(161-77(74)89(115)116)157-67-59(45-152-169(123,124)125)154-90(146-12)81(70(67)140-6)164-172(132,133)134/h25-28,41,53-56,58-61,65-82,90-94,105H,13-24,29-40,42-47H2,1-12H3,(H3,96,97)(H,98,107)(H,99,109)(H,100,110)(H,101,108)(H,102,111)(H,113,114)(H,115,116)(H2,103,104,117)(H,120,121,122)(H,123,124,125)(H,126,127,128)(H,129,130,131)(H,132,133,134)(H,135,136,137)/t53-,54-,55+,56-,58+,59+,60+,61-,65+,66+,67-,68-,69+,70+,71-,72-,73+,74+,75+,76+,77-,78+,79+,80+,81+,82+,90-,91+,92+,93+,94+/m0/s1
- IUPAC Name
- (2S,3S,4S,5R,6R)-3-{[(2R,3R,4S,5R,6R)-5-{2-[2-(2-{2-[(2S)-6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}-2-{4-[(3S)-3-{[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-(piperidin-1-yl)propan-2-yl]carbamoyl}-3-(4-methoxy-2,3,6-trimethylbenzenesulfonamido)propanamido]butanamido}hexanamido]ethoxy}ethoxy)ethoxy]ethoxy}-3,4-dimethoxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-6-{[(2R,3R,4S,5R,6R)-6-{[(2R,3S,4S,5R,6R)-2-carboxy-6-{[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-(sulfooxy)-2-[(sulfooxy)methyl]oxan-3-yl]oxy}-4,5-dimethoxyoxan-3-yl]oxy}-4,5-bis(sulfooxy)-2-[(sulfooxy)methyl]oxan-3-yl]oxy}-4,5-dimethoxyoxane-2-carboxylic acid
- SMILES
- [H][C@]12CS[C@@H](CCCCC(=O)NCCCC[C@H](NC(=O)CCCNC(=O)C[C@H](NS(=O)(=O)C3=C(C)C=C(OC)C(C)=C3C)C(=O)N[C@H](CC3=CC=C(C=C3)C(N)=N)C(=O)N3CCCCC3)C(=O)NCCOCCOCCOCCO[C@@H]3[C@@H](COS(O)(=O)=O)O[C@H](O[C@@]4([H])[C@H](OC)[C@@H](OC)[C@H](O[C@]5([H])[C@@H](COS(O)(=O)=O)O[C@H](O[C@@]6([H])[C@H](OC)[C@@H](OC)[C@H](O[C@]7([H])[C@@H](COS(O)(=O)=O)O[C@H](OC)[C@H](OS(O)(=O)=O)[C@H]7OC)O[C@H]6C(O)=O)[C@H](OS(O)(=O)=O)[C@H]5OS(O)(=O)=O)O[C@@H]4C(O)=O)[C@H](OC)[C@H]3OC)[C@@]1([H])NC(=O)N2
References
- General References
- Not Available
- External Links
- ChemSpider
- 9861621
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source logP -2.9 Chemaxon pKa (Strongest Acidic) -2.9 Chemaxon Physiological Charge -5 Chemaxon Hydrogen Acceptor Count 55 Chemaxon Hydrogen Donor Count 18 Chemaxon Polar Surface Area 962.24 Å2 Chemaxon Rotatable Bond Count 73 Chemaxon Refractivity 588.28 m3·mol-1 Chemaxon Polarizability 258.77 Å3 Chemaxon Number of Rings 10 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
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Drug created at September 21, 2023 20:10 / Updated at September 24, 2023 02:56