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

Identification

Generic Name
Henatinib
DrugBank Accession Number
DB13019
Background

Henatinib has been used in trials studying the treatment of Advanced Solid Cancer.

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 468.529
Monoisotopic: 468.217283593
Chemical Formula
C25H29FN4O4
Synonyms
Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug events
Improve clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events & improve clinical decision support.
Learn more
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.
Learn more
Improve decision support & research outcomes with our structured adverse effects data.
Learn more
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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as pyrroloazepines. These are compounds containing a pyrroloazepine moiety, which is a bicyclic heterocycle which consists of a pyrrole ring fused to an azepine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Azepine is a 7-membered ring consisting of six carbon and one nitrogen atom.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyrroloazepines
Sub Class
Not Available
Direct Parent
Pyrroloazepines
Alternative Parents
Indolines / Azepines / Aryl fluorides / Substituted pyrroles / Benzenoids / Morpholines / Vinylogous amides / Tertiary carboxylic acid amides / Heteroaromatic compounds / 1,2-aminoalcohols
show 12 more
Substituents
1,2-aminoalcohol / Alcohol / Amine / Amino acid or derivatives / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Azepine / Benzenoid
show 29 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
TE20GB753F
CAS number
1239269-51-2
InChI Key
MCTXSDCWFQAGFS-UEXNTNOUSA-N
InChI
InChI=1S/C25H29FN4O4/c1-15-22(12-19-18-11-16(26)4-5-20(18)28-24(19)32)27-21-3-2-6-30(25(33)23(15)21)14-17(31)13-29-7-9-34-10-8-29/h4-5,11-12,17,27,31H,2-3,6-10,13-14H2,1H3,(H,28,32)/b19-12-/t17-/m1/s1
IUPAC Name
(3Z)-5-fluoro-3-({5-[(2R)-2-hydroxy-3-(morpholin-4-yl)propyl]-3-methyl-4-oxo-1H,4H,5H,6H,7H,8H-pyrrolo[3,2-c]azepin-2-yl}methylidene)-2,3-dihydro-1H-indol-2-one
SMILES
CC1=C(NC2=C1C(=O)N(C[C@H](O)CN1CCOCC1)CCC2)\C=C1/C(=O)NC2=CC=C(F)C=C12

References

General References
Not Available
PubChem Compound
25116064
PubChem Substance
347829153
ChemSpider
26354883
BindingDB
50331032
ChEMBL
CHEMBL1277072

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1TerminatedTreatmentAdvanced Solid Cancers1

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 Solubility0.202 mg/mLALOGPS
logP1.9ALOGPS
logP1.64ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)11.46ChemAxon
pKa (Strongest Basic)6.46ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area97.9 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity129.5 m3·mol-1ChemAxon
Polarizability48.95 Å3ChemAxon
Number of Rings5ChemAxon
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

Drug created at October 21, 2016 02:06 / Updated at June 12, 2020 16:53