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Rogaratinib

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

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Identification

Generic Name
Rogaratinib
DrugBank Accession Number
DB15078
Background

Rogaratinib is under investigation in clinical trial NCT03762122 (Rogaratinib in Patients With Advanced Pretreated Squamous-cell Non-small Cell Lung Cancer (SQCLC)).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 466.56
Monoisotopic: 466.178709895
Chemical Formula
C23H26N6O3S
Synonyms
  • Rogaratinib
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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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alpha amino acid amides
Alternative Parents
Pyrrolo[2,1-f][1,2,4]triazines / 1-benzothiophenes / 2,3,5-trisubstituted thiophenes / Anisoles / N-alkylpiperazines / Alkyl aryl ethers / Aralkylamines / Substituted pyrroles / 1,2,4-triazines / Imidolactams
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Substituents
1,2,4-triazine / 1,4-diazinane / 1-benzothiophene / 2,3,5-trisubstituted thiophene / Alkyl aryl ether / Alpha-amino acid amide / Amine / Anisole / Aralkylamine / Aromatic heteropolycyclic compound
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Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
98BSN6N516
CAS number
1443530-05-9
InChI Key
HNLRRJSKGXOYNO-UHFFFAOYSA-N
InChI
InChI=1S/C23H26N6O3S/c1-13-6-14-8-18(33-22(14)17(7-13)32-3)20-15(11-31-2)16(9-28-5-4-25-19(30)10-28)29-21(20)23(24)26-12-27-29/h6-8,12H,4-5,9-11H2,1-3H3,(H,25,30)(H2,24,26,27)
IUPAC Name
4-{[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl}piperazin-2-one
SMILES
COCC1=C(CN2CCNC(=O)C2)N2N=CN=C(N)C2=C1C1=CC2=C(S1)C(OC)=CC(C)=C2

References

General References
Not Available
ChemSpider
58828032
BindingDB
194820
ChEMBL
CHEMBL3963485

Clinical Trials

Clinical Trials
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PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns
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2Active Not RecruitingTreatmentLocally advanced Gastrointestinal stromal tumor / Locally Advanced Sarcoma / Metastatic Gastrointestinal Stromal Tumors (GIST) / Metastatic Sarcoma / Stage III Gastric and Omental Gastrointestinal Stromal Tumor AJCC v8 / Stage III Small Intestinal, Esophageal, Colorectal, Mesenteric, and Peritoneal Gastrointestinal Stromal Tumor AJCC v8 / Stage IV Gastric and Omental Gastrointestinal Stromal Tumor AJCC v8 / Stage IV Small Intestinal, Esophageal, Colorectal, Mesenteric, and Peritoneal Gastrointestinal Stromal Tumor AJCC v81somestatusstop reasonjust information to hide
2CompletedTreatmentCancer1somestatusstop reasonjust information to hide
2TerminatedTreatmentSquamous Cell Non-small Cell Lung Cancer1somestatusstop reasonjust information to hide
2WithdrawnTreatmentBladder Cancer1somestatusstop reasonjust information to hide
2, 3CompletedTreatmentTransitional Cell Carcinoma1somestatusstop reasonjust information to hide

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 Solubility0.00639 mg/mLALOGPS
logP1.78ALOGPS
logP1.9Chemaxon
logS-4.9ALOGPS
pKa (Strongest Acidic)14Chemaxon
pKa (Strongest Basic)4.68Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area107.01 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity140.4 m3·mol-1Chemaxon
Polarizability50.24 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
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/MSsplash10-014r-0000900000-80840363266835743d72
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0000900000-d9e809c41aabcd9badc4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kr-0000900000-0784d87aa19bba08edcf
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0005900000-fcb7d439cc6ea61aa932
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-0107900000-e05eda6b6ab17c7cbcb3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-1004900000-136c82f1116d47e801e9
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at May 20, 2019 14:47 / Updated at February 21, 2021 18:55