BMS-188797
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- BMS-188797
- DrugBank Accession Number
- DB12619
- Background
BMS-188797 has been used in trials studying the treatment of Unspecified Adult Solid Tumor, Protocol Specific.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 869.917
Monoisotopic: 869.325869946 - Chemical Formula
- C47H51NO15
- Synonyms
- 4-desacetylpaclitaxel 4-methyl carbonate
Pharmacology
- Indication
Not Available
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- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] propellane ring system.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Prenol lipids
- Sub Class
- Diterpenoids
- Direct Parent
- Taxanes and derivatives
- Alternative Parents
- N-benzylbenzamides / Beta amino acids and derivatives / Benzoic acid esters / Tricarboxylic acids and derivatives / Benzoyl derivatives / Alpha-acyloxy ketones / Fatty acid esters / Carbonic acid diesters / Monosaccharides / Tertiary alcohols show 12 more
- Substituents
- Alcohol / Alpha-acyloxy ketone / Aromatic heteropolycyclic compound / Benzamide / Benzenoid / Benzoate ester / Benzoic acid or derivatives / Benzoyl / Beta amino acid or derivatives / Carbonic acid derivative show 29 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 0HG7S0S581
- CAS number
- 172481-83-3
- InChI Key
- GMJWGJSDPOAZTP-MIDYMNAOSA-N
- InChI
- InChI=1S/C47H51NO15/c1-25-30(61-42(55)35(51)34(27-16-10-7-11-17-27)48-40(53)28-18-12-8-13-19-28)23-47(57)39(62-41(54)29-20-14-9-15-21-29)37-45(5,38(52)36(60-26(2)49)33(25)44(47,3)4)31(50)22-32-46(37,24-59-32)63-43(56)58-6/h7-21,30-32,34-37,39,50-51,57H,22-24H2,1-6H3,(H,48,53)/t30-,31-,32+,34-,35+,36+,37-,39-,45+,46-,47+/m0/s1
- IUPAC Name
- (1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-(acetyloxy)-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-4-[(methoxycarbonyl)oxy]-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate
- SMILES
- COC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](OC(=O)C2=CC=CC=C2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C3=CC=CC=C3)C3=CC=CC=C3)C(C)=C([C@@H](OC(C)=O)C1=O)C2(C)C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6918494
- PubChem Substance
- 347828832
- ChemSpider
- 5293691
- ChEMBL
- CHEMBL1096237
- ZINC
- ZINC000169338351
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Completed Treatment Unspecified Adult Solid Tumor, Protocol Specific 1 1 Unknown Status Treatment Unspecified Adult Solid Tumor, Protocol Specific 1
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 Water Solubility 0.00675 mg/mL ALOGPS logP 3.16 ALOGPS logP 4.16 Chemaxon logS -5.1 ALOGPS pKa (Strongest Acidic) 10.47 Chemaxon pKa (Strongest Basic) -1.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 230.52 Å2 Chemaxon Rotatable Bond Count 15 Chemaxon Refractivity 219.92 m3·mol-1 Chemaxon Polarizability 87.94 Å3 Chemaxon Number of Rings 7 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
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 309.2111702 predictedDarkChem Lite v0.1.0 [M-H]- 277.25638 predictedDeepCCS 1.0 (2019) [M+H]+ 306.9873702 predictedDarkChem Lite v0.1.0 [M+H]+ 278.98007 predictedDeepCCS 1.0 (2019) [M+Na]+ 309.2564702 predictedDarkChem Lite v0.1.0 [M+Na]+ 285.22928 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 23:14 / Updated at June 12, 2020 16:53