NAV

Vactosertib

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

Identification

Generic Name
Vactosertib
DrugBank Accession Number
DB15310
Background

Vactosertib is under investigation in clinical trial NCT03724851 (Vactosertib in Combination With Pembrolizumab in Metastatic Colorectal or Gastric Cancer).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 399.433
Monoisotopic: 399.160771771
Chemical Formula
C22H18FN7
Synonyms
  • 2-fluoro-N-[[5-(6-methylpyridin-2-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
  • Vactosertib
External IDs
  • TEW-7197
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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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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 triazolopyridines. These are compounds containing a triazole ring fused to a pyridine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Triazolopyridines
Sub Class
Not Available
Direct Parent
Triazolopyridines
Alternative Parents
Phenylalkylamines / Aniline and substituted anilines / 2,4,5-trisubstituted imidazoles / Secondary alkylarylamines / Methylpyridines / Fluorobenzenes / Aryl fluorides / Triazoles / Heteroaromatic compounds / Azacyclic compounds
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Substituents
1,2,4-triazole / 2,4,5-trisubstituted-imidazole / Amine / Aniline or substituted anilines / Aralkylamine / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Azole
show 18 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
6T4O391P5Y
CAS number
1352608-82-2
InChI Key
FJCDSQATIJKQKA-UHFFFAOYSA-N
InChI
InChI=1S/C22H18FN7/c1-14-5-4-8-18(27-14)22-21(15-9-10-20-25-13-26-30(20)12-15)28-19(29-22)11-24-17-7-3-2-6-16(17)23/h2-10,12-13,24H,11H2,1H3,(H,28,29)
IUPAC Name
2-fluoro-N-{[5-(6-methylpyridin-2-yl)-4-{[1,2,4]triazolo[1,5-a]pyridin-6-yl}-1H-imidazol-2-yl]methyl}aniline
SMILES
CC1=NC(=CC=C1)C1=C(N=C(CNC2=C(F)C=CC=C2)N1)C1=CN2N=CN=C2C=C1

References

General References
Not Available
ChemSpider
32813335
BindingDB
50015639
ChEMBL
CHEMBL3260567
ZINC
ZINC000113391423

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
2Not Yet RecruitingTreatmentAcral lentiginous melanoma / Mucosal Melanoma1
2Not Yet RecruitingTreatmentAdvanced transitional cell carcinoma / Urothelial Carcinoma Recurrent1
2Not Yet RecruitingTreatmentEsophagus Adenocarcinoma / Locally advanced Adenocarcinoma / Siewert Type I Adenocarcinoma of Esophagogastric Junction / Siewert Type II Adenocarcinoma of Esophagogastric Junction1
2Not Yet RecruitingTreatmentGastric Cancer1
2RecruitingTreatmentDermoid1

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 Solubility0.00936 mg/mLALOGPS
logP3.88ALOGPS
logP3.36Chemaxon
logS-4.6ALOGPS
pKa (Strongest Acidic)10.77Chemaxon
pKa (Strongest Basic)4.59Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area83.79 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity123.9 m3·mol-1Chemaxon
Polarizability42.5 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/MSsplash10-0udi-0030900000-e586e0a11b70b5604e50
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0001900000-30bd0002e64b8c1d1d90
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004j-0119000000-db032ef591e31428ba95
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f80-2169100000-aa7d1440d91051b5eba3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0009000000-25af590b30dc23e30353
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-2129000000-0635bf00150d06fd4714
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 15:12 / Updated at July 18, 2023 22:57