NAV

Pefcalcitol

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

Identification

Generic Name
Pefcalcitol
DrugBank Accession Number
DB11786
Background

Pefcalcitol has been investigated for the basic science of Psoriasis.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 519.553
Monoisotopic: 519.240799394
Chemical Formula
C26H34F5NO4
Synonyms
  • Pefcalcitol
External IDs
  • M-518101
  • M518101
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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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as vitamin d and derivatives. These are compounds containing a secosteroid backbone, usually secoergostane or secocholestane.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Steroids and steroid derivatives
Sub Class
Vitamin D and derivatives
Direct Parent
Vitamin D and derivatives
Alternative Parents
Triterpenoids / Secondary carboxylic acid amides / Secondary alcohols / Cyclic alcohols and derivatives / Dialkyl ethers / Organopnictogen compounds / Organonitrogen compounds / Organofluorides / Organic oxides / Hydrocarbon derivatives
show 2 more
Substituents
Alcohol / Aliphatic homopolycyclic compound / Alkyl fluoride / Alkyl halide / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Cyclic alcohol / Dialkyl ether / Ether
show 12 more
Molecular Framework
Aliphatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
KT5224XSHW
CAS number
381212-03-9
InChI Key
SVCSMAZYWOQCBW-NVJMFHFGSA-N
InChI
InChI=1S/C26H34F5NO4/c1-15-18(11-19(33)12-22(15)34)7-6-17-5-4-10-24(3)20(8-9-21(17)24)16(2)36-13-23(35)32-14-25(27,28)26(29,30)31/h6-8,16,19,21-22,33-34H,1,4-5,9-14H2,2-3H3,(H,32,35)/b17-6+,18-7-/t16-,19+,21-,22-,24+/m0/s1
IUPAC Name
2-[(1S)-1-[(3aS,7E,7aS)-7-{2-[(1Z,3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene}-3a-methyl-3a,4,5,6,7,7a-hexahydro-1H-inden-3-yl]ethoxy]-N-(2,2,3,3,3-pentafluoropropyl)acetamide
SMILES
C[C@H](OCC(=O)NCC(F)(F)C(F)(F)F)C1=CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C

References

General References
Not Available
PubChem Compound
16122802
PubChem Substance
347828136
ChemSpider
17279714
ChEMBL
CHEMBL3989862
ZINC
ZINC000035308284

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3CompletedTreatmentPsoriasis3
3CompletedTreatmentPsoriasis Vulgaris (Plaque Psoriasis)1
2CompletedNot AvailablePsoriasis Vulgaris (Plaque Psoriasis)1
2CompletedTreatmentPsoriasis Vulgaris (Plaque Psoriasis)1
2WithdrawnTreatmentPsoriasis1

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 Solubility0.00253 mg/mLALOGPS
logP4.84ALOGPS
logP2.95Chemaxon
logS-5.3ALOGPS
pKa (Strongest Acidic)11.52Chemaxon
pKa (Strongest Basic)-2.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area78.79 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity127.31 m3·mol-1Chemaxon
Polarizability50.63 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
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/MSsplash10-0uk9-0101590000-a6720474d0622d48f061
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0000190000-92bbc9e6ba00533e963d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014l-2204940000-7216ddb7dacece3447bf
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00aj-0112920000-94e1a455fe8024394b83
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0592-1300910000-0c70c7801afff56e6e25
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05my-0593410000-6d3e80399545d7362b95
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-215.81519
predicted
DeepCCS 1.0 (2019)
[M+H]+217.64009
predicted
DeepCCS 1.0 (2019)
[M+Na]+223.24591
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:48 / Updated at February 21, 2021 18:53