NAV

HSD-016

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

Identification

Generic Name
HSD-016
DrugBank Accession Number
DB12419
Background

Hsd 016 is under investigation in clinical trial NCT00838461 (Study Evaluating the Safety, Pharmacokinetics (PK), and Pharmacodynamices (PD) of HSD-016).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 514.46
Monoisotopic: 514.116110859
Chemical Formula
C21H21F7N2O3S
Synonyms
Not Available
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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 phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazinanes
Sub Class
Piperazines
Direct Parent
Phenylpiperazines
Alternative Parents
N-arylpiperazines / Trifluoromethylbenzenes / Benzenesulfonamides / Benzenesulfonyl compounds / Aniline and substituted anilines / Dialkylarylamines / Fluorobenzenes / Organosulfonamides / Aryl fluorides / Tertiary alcohols
show 8 more
Substituents
Alcohol / Alkyl fluoride / Alkyl halide / Amine / Aniline or substituted anilines / Aromatic alcohol / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle
show 28 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
C4I13768E1
CAS number
946396-92-5
InChI Key
ZWASRJHIEFYJGL-BFUOFWGJSA-N
InChI
InChI=1S/C21H21F7N2O3S/c1-13-12-29(18-7-6-15(22)11-17(18)20(23,24)25)8-9-30(13)34(32,33)16-5-3-4-14(10-16)19(2,31)21(26,27)28/h3-7,10-11,13,31H,8-9,12H2,1-2H3/t13-,19-/m1/s1
IUPAC Name
(2R)-1,1,1-trifluoro-2-(3-{[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl}phenyl)propan-2-ol
SMILES
C[C@@H]1CN(CCN1S(=O)(=O)C1=CC=CC(=C1)[C@@](C)(O)C(F)(F)F)C1=CC=C(F)C=C1C(F)(F)F

References

General References
Not Available
PubChem Compound
16721125
PubChem Substance
347828663
ChemSpider
17625487

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentHealthy Volunteers (HV)3

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 Solubility0.0381 mg/mLALOGPS
logP3.71ALOGPS
logP4.73Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)10.58Chemaxon
pKa (Strongest Basic)-1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area60.85 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity111.74 m3·mol-1Chemaxon
Polarizability43.66 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
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/MSsplash10-014i-0000190000-65b86353105aafac36dc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0000920000-a586d2a6bf2ec33c888a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0010490000-5da0f52d4120e004c539
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dl-2010790000-68fff3a7f95c644e93c2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-006y-0591200000-91a8969ed978d8c00160
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0493110000-051d41348765d138b2eb
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-207.15369
predicted
DeepCCS 1.0 (2019)
[M+H]+209.30064
predicted
DeepCCS 1.0 (2019)
[M+Na]+215.21318
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:18 / Updated at June 12, 2020 16:53