XL-888

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

Identification

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Name
XL-888
Accession Number
DB12981
Type
Small Molecule
Groups
Investigational
Description

XL888 has been used in trials studying the treatment of Cancer and Melanoma.

Structure
Thumb
Synonyms
Not Available
Categories
UNII
7M346920EV
CAS number
1149705-71-4
Weight
Average: 503.6358
Monoisotopic: 503.289640075
Chemical Formula
C29H37N5O3
InChI Key
LHGWWAFKVCIILM-HLRQEUIKSA-N
InChI
InChI=1S/C29H37N5O3/c1-4-17(3)32-25-14-23(16(2)11-24(25)28(30)36)29(37)33-20-12-21-8-9-22(13-20)34(21)26-10-7-19(15-31-26)27(35)18-5-6-18/h7,10-11,14-15,17-18,20-22,32H,4-6,8-9,12-13H2,1-3H3,(H2,30,36)(H,33,37)/t17-,20-,21+,22-/m1/s1
IUPAC Name
5-{[(2R)-butan-2-yl]amino}-N1-[(1R,3R,5S)-8-(5-cyclopropanecarbonylpyridin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzene-1,4-dicarboxamide
SMILES
CC[C@@H](C)NC1=C(C=C(C)C(=C1)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C1=CC=C(C=N1)C(=O)C1CC1)C(N)=O

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
60147023
PubChem Substance
347829120
ChemSpider
32698341
HET
99B
PDB Entries
4awo

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.0153 mg/mLALOGPS
logP3.72ALOGPS
logP3.99ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)14.29ChemAxon
pKa (Strongest Basic)5.01ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area117.42 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity146.83 m3·mol-1ChemAxon
Polarizability56.15 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane.
Kingdom
Organic compounds
Super Class
Alkaloids and derivatives
Class
Tropane alkaloids
Sub Class
Not Available
Direct Parent
Tropane alkaloids
Alternative Parents
Phenylalkylamines / Aminotoluenes / Aniline and substituted anilines / Aryl alkyl ketones / Dialkylarylamines / Secondary alkylarylamines / Aminopyridines and derivatives / Piperidines / Imidolactams / Pyrrolidines
show 7 more
Substituents
Tropane alkaloid / Aryl ketone / Aryl alkyl ketone / Dialkylarylamine / Aniline or substituted anilines / Phenylalkylamine / Aminotoluene / Aminopyridine / Toluene / Secondary aliphatic/aromatic amine
show 24 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 19:46 / Updated on February 02, 2020 02:54