HKI-357
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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
- Weight
- Average: 574.05
Monoisotopic: 573.1942957 - Chemical Formula
- C31H29ClFN5O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 11238512
- PubChem Substance
- 347829139
- ChemSpider
- 9413555
- BindingDB
- 50161908
- ChEMBL
- CHEMBL178654
- ZINC
- ZINC000028124370
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Completed Treatment Healthy 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
Property Value Source Water Solubility 0.00395 mg/mL ALOGPS logP 5.73 ALOGPS logP 5.75 Chemaxon logS -5.2 ALOGPS pKa (Strongest Acidic) 12.55 Chemaxon pKa (Strongest Basic) 8.81 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 99.51 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 160.18 m3·mol-1 Chemaxon Polarizability 58.77 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 230.4734 predictedDeepCCS 1.0 (2019) [M+H]+ 232.80884 predictedDeepCCS 1.0 (2019) [M+Na]+ 238.7216 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 01:59 / Updated at June 12, 2020 16:53