BMS-275183

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
BMS-275183
DrugBank Accession Number
DB12144
Background

BMS-275183 has been used in trials studying the treatment of Tumors and Non-small Cell Lung Cancer.

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 845.936
Monoisotopic: 845.383384824
Chemical Formula
C43H59NO16
Synonyms
Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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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
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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 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
Benzoic acid esters / Tricarboxylic acids and derivatives / Benzoyl derivatives / Alpha-acyloxy ketones / Fatty acid esters / Carbonic acid diesters / Monosaccharides / Tertiary alcohols / Carbamate esters / Secondary alcohols
show 10 more
Substituents
Alcohol / Alpha-acyloxy ketone / Aromatic heteropolycyclic compound / Benzenoid / Benzoate ester / Benzoic acid or derivatives / Benzoyl / Carbamic acid ester / Carbonic acid derivative / Carbonic acid diester
show 25 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
UQC681JJIV
CAS number
355113-98-3
InChI Key
AHXICHPPXIGCBN-GPWPDEGDSA-N
InChI
InChI=1S/C43H59NO16/c1-21-24(57-35(50)28(47)31(38(3,4)5)44-36(51)59-39(6,7)8)19-43(53)33(58-34(49)23-16-14-13-15-17-23)30-41(11,32(48)29(56-22(2)45)27(21)40(43,9)10)25(46)18-26-42(30,20-55-26)60-37(52)54-12/h13-17,24-26,28-31,33,46-47,53H,18-20H2,1-12H3,(H,44,51)/t24-,25-,26+,28+,29+,30-,31+,33-,41+,42-,43+/m0/s1
IUPAC Name
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-4,4-dimethylpentanoyl]oxy}-1,9-dihydroxy-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)OC(C)(C)C)C(C)(C)C)C(C)=C([C@@H](OC(C)=O)C1=O)C2(C)C

References

General References
Not Available
PubChem Compound
6918594
PubChem Substance
347828440
ChemSpider
5293791

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2TerminatedTreatmentNon-Small Cell Lung Cancer (NSCLC)2
1TerminatedTreatmentTumor1

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
PropertyValueSource
Water Solubility0.0139 mg/mLALOGPS
logP3ALOGPS
logP3.88Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)10.48Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count11Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area239.75 Å2Chemaxon
Rotatable Bond Count16Chemaxon
Refractivity208.21 m3·mol-1Chemaxon
Polarizability86.51 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03y0-0000003920-aad046b8b490640561fa
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00sl-1500009500-5d671c8e00be1fe76ee8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-066u-5300039210-80bc5bc2dfea5fa43f52
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-2100013910-2c62cf075e7926c9edfc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004m-9100005210-072d45c07a353d9e115d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-06rf-6900003420-671572c28ca6dca77955
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-266.3618
predicted
DeepCCS 1.0 (2019)
[M+H]+268.0855
predicted
DeepCCS 1.0 (2019)
[M+Na]+274.35928
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:27 / Updated at June 12, 2020 16:53