NAV

HKI-357

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

Identification

Generic Name
HKI-357
DrugBank Accession Number
DB13002
Background

Hki 357 is under investigation in clinical trial NCT00550381 (Study Evaluating the Safety, Tolerability, and Pharmacokinetics (PK) of HKI-357 Administered Orally to Healthy Subjects).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 574.05
Monoisotopic: 573.1942957
Chemical Formula
C31H29ClFN5O3
Synonyms
Not Available
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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

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Quinolines and derivatives
Sub Class
Aminoquinolines and derivatives
Direct Parent
4-aminoquinolines
Alternative Parents
Aminophenyl ethers / Phenoxy compounds / Aniline and substituted anilines / N-arylamides / Alkyl aryl ethers / Aminopyridines and derivatives / Chlorobenzenes / Fluorobenzenes / Primary aromatic amines / Aryl chlorides
show 13 more
Substituents
4-aminoquinoline / Alkyl aryl ether / Amine / Amino acid or derivatives / Aminophenyl ether / Aminopyridine / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Aryl chloride / Aryl fluoride
show 33 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
39R3638KZ6
CAS number
848133-17-5
InChI Key
NERXPXBELDBEPZ-RMKNXTFCSA-N
InChI
InChI=1S/C31H29ClFN5O3/c1-4-40-29-16-26-24(15-27(29)37-30(39)9-6-12-38(2)3)31(21(17-34)18-35-26)36-23-10-11-28(25(32)14-23)41-19-20-7-5-8-22(33)13-20/h5-11,13-16,18H,4,12,19H2,1-3H3,(H,35,36)(H,37,39)/b9-6+
IUPAC Name
(2E)-N-[4-({3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}amino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILES
CCOC1=C(NC(=O)\C=C\CN(C)C)C=C2C(NC3=CC=C(OCC4=CC=CC(F)=C4)C(Cl)=C3)=C(C=NC2=C1)C#N

References

General References
Not Available
PubChem Compound
11238512
PubChem Substance
347829139
ChemSpider
9413555
BindingDB
50161908
ChEMBL
CHEMBL178654
ZINC
ZINC000028124370

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentHealthy Volunteers (HV)1

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 Solubility0.00395 mg/mLALOGPS
logP5.73ALOGPS
logP5.75Chemaxon
logS-5.2ALOGPS
pKa (Strongest Acidic)12.55Chemaxon
pKa (Strongest Basic)8.81Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area99.51 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity160.18 m3·mol-1Chemaxon
Polarizability58.77 Å3Chemaxon
Number of Rings4Chemaxon
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/MSsplash10-0a4i-0900000000-5684e2757adcf2f1f031
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0000090000-2e4f24f2e8d422eb4e72
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03k9-1200690000-0f683c5c656034f926f7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001r-1003940000-1e045076785d1bfb3a68
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4m-9210230000-d57e31b244923a100e0f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00ls-8113960000-263c8c8824d4080b3522
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-230.4734
predicted
DeepCCS 1.0 (2019)
[M+H]+232.80884
predicted
DeepCCS 1.0 (2019)
[M+Na]+238.7216
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 01:59 / Updated at June 12, 2020 16:53