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,3S,5S)-8-(5-cyclopropanecarbonylpyridin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzene-1,4-dicarboximidic acid
SMILES
[H][C@@](C)(CC)NC1=C(C=C(C)C(=C1)C(O)=N[C@]1([H])C[C@]2([H])CC[C@]([H])(C1)N2C1=NC=C(C=C1)C(=O)C1CC1)C(O)=N

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
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
PhaseStatusPurposeConditionsCount
1Active Not RecruitingTreatmentMelanoma1
1Active Not RecruitingTreatmentMelanoma / Skin Cancers1
1RecruitingTreatmentAdenocarcinomas of the Gastroesophageal Junction / Advanced Gastric Cancer / Colorectal Adenocarcinoma / Non-Resectable Cholangiocarcinoma / Non-Resectable Hepatocellular Carcinoma / Pancreatic Adenocarcinoma Metastatic / Recurrent Cholangiocarcinoma / Recurrent Colorectal Carcinoma / Recurrent Gastric Carcinoma / Recurrent Hepatocellular Carcinoma / Recurrent Pancreatic Carcinoma / Recurrent Small Intestinal Carcinoma / Small Intestinal Adenocarcinoma / Stage III Colorectal Cancer / Stage III Gastric Cancer / Stage III Hepatocellular Carcinoma / Stage III Pancreatic Cancer / Stage III Small Intestinal Cancer / Stage IIIA Colorectal Cancer / Stage IIIA Gastric Cancer / Stage IIIA Hepatocellular Carcinoma / Stage IIIA Small Intestinal Cancer / Stage IIIB Colorectal Cancer / Stage IIIB Gastric Cancer / Stage IIIB Hepatocellular Carcinoma / Stage IIIB Small Intestinal Cancer / Stage IIIC Gastric Cancer / Stage IV Colorectal Cancer / Stage IV Hepatocellular Carcinoma / Stage IV Pancreatic Cancer / Stage IV Small Intestinal Cancer / Stage IVA Colorectal Cancer / Stage IVA Hepatocellular Carcinoma / Stage IVA Pancreatic Cancer / Stage IVB Colorectal Cancer / Stage IVB Hepatocellular Carcinoma / Stage IVB Pancreatic Cancer / Unresectable Pancreatic Carcinoma / Unresectable Small Intestinal Carcinoma1
1TerminatedTreatmentMalignancies1

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 Solubility0.0289 mg/mLALOGPS
logP4.79ALOGPS
logP4.68ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)8.17ChemAxon
pKa (Strongest Basic)6.73ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area121.9 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity158.29 m3·mol-1ChemAxon
Polarizability56.98 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 June 04, 2019 07:46