NAV

Afuresertib

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

Identification

Generic Name
Afuresertib
DrugBank Accession Number
DB11648
Background

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

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 427.32
Monoisotopic: 426.0484159
Chemical Formula
C18H17Cl2FN4OS
Synonyms
  • Afuresertib
External IDs
  • GSK-2110183
  • GSK-2110183C
  • GSK2110183
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Products

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Product Ingredients
IngredientUNIICASInChI Key
Afuresertib Hydrochloride0FC27E442O1047645-82-8YFQJOPFTGMHYNV-YDALLXLXSA-N

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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
2,3,5-trisubstituted thiophene / 2-heteroaryl carboxamide / Amine / Amino acid or derivatives / Amphetamine or derivatives / Aralkylamine / Aromatic heteromonocyclic compound / Aryl chloride / Aryl fluoride / Aryl halide
show 25 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
8739X25QI3
CAS number
1047644-62-1
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

References

General References
Not Available
PubChem Compound
46843057
PubChem Substance
347828019
ChemSpider
28651809
ChEBI
131168
ChEMBL
CHEMBL2219422
ZINC
ZINC000043197674

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2Active Not RecruitingTreatmentPlatinum-resistant Ovarian Cancer1
2CompletedBasic ScienceLangerhans Cell Histiocytosis (LCH)1
2CompletedTreatmentCancer1
2CompletedTreatmentChronic Lymphocytic Leukemia1
2WithdrawnTreatmentCancer1

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/MSsplash10-004i-0000900000-d81adefea87bc914ede6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9002200000-1f627e39fc598dd1725a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-a2437a3a134795cc4d7f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0402900000-b323a630d540762d60d2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-48f7eccd9d72338fdf27
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0933100000-beaf990b57f0bd9f42d6
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-196.25319
predicted
DeepCCS 1.0 (2019)
[M+H]+198.61119
predicted
DeepCCS 1.0 (2019)
[M+Na]+205.59332
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:37 / Updated at February 21, 2021 18:53