Henatinib

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

Identification

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Name
Henatinib
Accession Number
DB13019
Type
Small Molecule
Groups
Investigational
Description

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

Structure
Thumb
Synonyms
Not Available
Categories
UNII
TE20GB753F
CAS number
1239269-51-2
Weight
Average: 468.529
Monoisotopic: 468.217283593
Chemical Formula
C25H29FN4O4
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

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
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

Taxonomy

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
Pyrroloazepine / Indole or derivatives / Dihydroindole / Azepine / Aryl fluoride / Aryl halide / Morpholine / Benzenoid / Oxazinane / Substituted pyrrole
show 29 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 20:06 / Updated on June 04, 2019 07:46