NAV

STF-31

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

Identification

Generic Name
STF-31
DrugBank Accession Number
DB16761
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 423.53
Monoisotopic: 423.161662851
Chemical Formula
C23H25N3O3S
Synonyms
  • STF 31
  • STF31
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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
Not Available
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
724741-75-7
InChI Key
NGQPRVWTFNBUHA-UHFFFAOYSA-N
InChI
InChI=1S/C23H25N3O3S/c1-23(2,3)19-10-12-21(13-11-19)30(28,29)25-15-17-6-8-18(9-7-17)22(27)26-20-5-4-14-24-16-20/h4-14,16,25H,15H2,1-3H3,(H,26,27)
IUPAC Name
4-[(4-tert-butylbenzenesulfonamido)methyl]-N-(pyridin-3-yl)benzamide
SMILES
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NCC1=CC=C(C=C1)C(=O)NC1=CN=CC=C1

References

General References
Not Available
ChemSpider
28467527
BindingDB
50447561
ChEMBL
CHEMBL3105156
ZINC
ZINC000000630739
PDBe Ligand
2HJ
PDB Entries
4n9d

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.000995 mg/mLALOGPS
logP3.05ALOGPS
logP3.95Chemaxon
logS-5.6ALOGPS
pKa (Strongest Acidic)10.4Chemaxon
pKa (Strongest Basic)4.37Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area88.16 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity119.77 m3·mol-1Chemaxon
Polarizability46.25 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
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/MSsplash10-008a-0709700000-4a065d2da647ede9bf08
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0000900000-4b9023ec63688bb10b58
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-1749200000-8486151d90efc89b6051
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-006y-3009500000-b28c571eee75b5f8920f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-02ta-6923000000-90607b410d44c06c917e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9714200000-a4bbf9684457f5ac8ae9
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-234.7690541
predicted
DarkChem Lite v0.1.0
[M-H]-198.25862
predicted
DeepCCS 1.0 (2019)
[M+H]+234.9611541
predicted
DarkChem Lite v0.1.0
[M+H]+200.61662
predicted
DeepCCS 1.0 (2019)
[M+Na]+235.2030541
predicted
DarkChem Lite v0.1.0
[M+Na]+206.90465
predicted
DeepCCS 1.0 (2019)

Drug created at February 25, 2022 17:30 / Updated at March 01, 2022 17:37