Afuresertib

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

Identification

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Name
Afuresertib
Accession Number
DB11648
Type
Small Molecule
Groups
Investigational
Description

Afuresertib has been used in trials studying the treatment of Cancer and Neoplasms, Haematologic.

Structure
Thumb
Synonyms
Not Available
External IDs
GSK-2110183 / GSK-2110183C / GSK2110183
Product Ingredients
IngredientUNIICASInChI Key
Afuresertib Hydrochloride0FC27E442O1047645-82-8YFQJOPFTGMHYNV-YDALLXLXSA-N
Categories
UNII
8739X25QI3
CAS number
1047644-62-1
Weight
Average: 427.32
Monoisotopic: 426.0484159
Chemical Formula
C18H17Cl2FN4OS
InChI Key
AFJRDFWMXUECEW-LBPRGKRZSA-N
InChI
InChI=1S/C18H17Cl2FN4OS/c1-25-16(14(19)9-23-25)13-7-15(27-17(13)20)18(26)24-12(8-22)6-10-3-2-4-11(21)5-10/h2-5,7,9,12H,6,8,22H2,1H3,(H,24,26)/t12-/m0/s1
IUPAC Name
N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)thiophene-2-carboxamide
SMILES
CN1N=CC(Cl)=C1C1=C(Cl)SC(=C1)C(=O)N[C@H](CN)CC1=CC=CC(F)=C1

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
46843057
PubChem Substance
347828019
ChemSpider
28651809
ChEBI
131168
ChEMBL
CHEMBL2219422

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1Active Not RecruitingTreatmentNeoplasms, Haematologic1
1CompletedTreatmentMalignancies2
1CompletedTreatmentMultiple Myeloma (MM)1
1RecruitingTreatmentMalignancies1
1TerminatedTreatmentMalignancies1
1WithdrawnTreatmentMalignancies1
2CompletedBasic ScienceLangerhans Cell Histiocytosis (LCH)1
2CompletedTreatmentMalignancies1
2WithdrawnTreatmentMalignancies1

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 Solubility0.00781 mg/mLALOGPS
logP3.45ALOGPS
logP3.75ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)13.79ChemAxon
pKa (Strongest Basic)9.02ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area72.94 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity116.81 m3·mol-1ChemAxon
Polarizability40.89 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Phenethylamines
Direct Parent
Amphetamines and derivatives
Alternative Parents
Thiophene carboxamides / 2,3,5-trisubstituted thiophenes / 2-heteroaryl carboxamides / Aralkylamines / Fluorobenzenes / Aryl chlorides / Aryl fluorides / Pyrazoles / Heteroaromatic compounds / Secondary carboxylic acid amides
show 9 more
Substituents
Amphetamine or derivatives / 2-heteroaryl carboxamide / Thiophene carboxamide / Thiophene carboxylic acid or derivatives / 2,3,5-trisubstituted thiophene / Halobenzene / Fluorobenzene / Aralkylamine / Aryl fluoride / Aryl chloride
show 25 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 14:37 / Updated on June 04, 2019 07:25