Tirilazad

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

Identification

Name
Tirilazad
Accession Number
DB13050
Type
Small Molecule
Groups
Investigational
Description

Tirilazad has been used in trials studying the treatment of Spinal Cord Injury.

Structure
Thumb
Synonyms
Not Available
External IDs
U 74006 / U-74006
Categories
UNII
YD064E883I
CAS number
110101-66-1
Weight
Average: 624.874
Monoisotopic: 624.415174938
Chemical Formula
C38H52N6O2
InChI Key
RBKASMJPSJDQKY-RBFSKHHSSA-N
InChI
InChI=1S/C38H52N6O2/c1-26-22-31-29-9-8-27-23-28(45)10-12-37(27,2)30(29)11-13-38(31,3)35(26)32(46)25-41-18-20-43(21-19-41)34-24-33(42-14-4-5-15-42)39-36(40-34)44-16-6-7-17-44/h10-12,23-24,26,29,31,35H,4-9,13-22,25H2,1-3H3/t26-,29-,31+,35-,37+,38+/m1/s1
IUPAC Name
(2S,10S,11S,13R,14S,15S)-14-(2-{4-[2,6-bis(pyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl}acetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),3,6-trien-5-one
SMILES
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(CC1)C1=CC(=NC(=N1)N1CCCC1)N1CCCC1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
104903
PubChem Substance
347829179
ChemSpider
94673
ChEBI
135853
ChEMBL
CHEMBL1630578
Wikipedia
Tirilazad
ATC Codes
N07XX01 — Tirilazad

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3CompletedTreatmentSpinal Cord Injuries (SCI)1

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 Solubility0.0773 mg/mLALOGPS
logP5.45ALOGPS
logP6.63ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)18.26ChemAxon
pKa (Strongest Basic)6.59ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area72.88 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity190.35 m3·mol-1ChemAxon
Polarizability73.65 Å3ChemAxon
Number of Rings8ChemAxon
Bioavailability0ChemAxon
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Steroids and steroid derivatives
Sub Class
Pregnane steroids
Direct Parent
Gluco/mineralocorticoids, progestogins and derivatives
Alternative Parents
20-oxosteroids / 3-oxo delta-1,4-steroids / Delta-1,4-steroids / N-arylpiperazines / Dialkylarylamines / Aminopyrimidines and derivatives / N-alkylpiperazines / Imidolactams / Pyrrolidines / Alpha-amino ketones
show 7 more
Substituents
Progestogin-skeleton / 20-oxosteroid / 3-oxo-delta-1,4-steroid / 3-oxosteroid / Oxosteroid / Delta-1,4-steroid / N-arylpiperazine / Dialkylarylamine / Aminopyrimidine / N-alkylpiperazine
show 23 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 20:25 / Updated on May 02, 2018 00:28