Alisporivir

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

Identification

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Name
Alisporivir
Accession Number
DB12139
Type
Small Molecule
Groups
Investigational
Description

Alisporivir has been used in trials studying the treatment of Hepatitis C and Chronic Hepatitis C.

Structure
Thumb
Synonyms
Not Available
External IDs
DEB 025 / DEB-025 / DEB025 / DEBIO 025 / DEBIO-025 / UNIL 025 / UNIL-025
Categories
UNII
VBP9099AA6
CAS number
254435-95-5
Weight
Average: 1216.662
Monoisotopic: 1215.857018123
Chemical Formula
C63H113N11O12
InChI Key
OLROWHGDTNFZBH-XEMWPYQTSA-N
InChI
InChI=1S/C63H113N11O12/c1-26-29-30-40(16)52(75)51-56(79)66-44(27-2)59(82)68(20)43(19)58(81)74(28-3)49(38(12)13)55(78)67-48(37(10)11)62(85)69(21)45(31-34(4)5)54(77)64-41(17)53(76)65-42(18)57(80)70(22)46(32-35(6)7)60(83)71(23)47(33-36(8)9)61(84)72(24)50(39(14)15)63(86)73(51)25/h26,29,34-52,75H,27-28,30-33H2,1-25H3,(H,64,77)(H,65,76)(H,66,79)(H,67,78)/b29-26+/t40-,41+,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52-/m1/s1
IUPAC Name
(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-25,30-diethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21,24-tris(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone
SMILES
CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(CC)C(=O)[C@@H](C)N(C)C1=O)C(C)C

Pharmacology

Indication
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
11513676
PubChem Substance
347828436
ChemSpider
9688467
BindingDB
50339127
ChEMBL
CHEMBL1651956
Wikipedia
Alisporivir

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedNot AvailableChronic Renal Failure (CRF)1
1CompletedNot AvailableHepatic Insufficiency / Mild and Moderate Hepatic Impairment1
1CompletedTreatmentHepatitis C Virus (HCV) Infection1
2CompletedTreatmentChronic Hepatitis C Virus (HCV) Infection1
2CompletedTreatmentChronic Hepatitis C Virus (HCV) Infection / Hepatitis C Viral Infection1
2CompletedTreatmentHepatitis C Viral Infection / Hepatitis C, Liver Disease / Liver Diseases1
2CompletedTreatmentHepatitis C Viral Infection / Pain, Chronic1
3CompletedNot AvailableHepatitis C Viral Infection1
3CompletedTreatmentChronic Hepatitis C Virus (HCV) Infection / Hepatitis C Viral Infection1
3TerminatedTreatmentHepatitis C Viral Infection1
3TerminatedTreatmentHepatitis C Viral Infection / Liver Diseases1
Not AvailableCompletedTreatmentChronic Hepatitis C Virus (HCV) Infection1
Not AvailableCompletedTreatmentHepatitis C Viral Infection / Hepatitis C, Liver Disease / Liver Diseases1

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 Solubility0.00917 mg/mLALOGPS
logP4.28ALOGPS
logP4.2ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)11.85ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area278.8 Å2ChemAxon
Rotatable Bond Count15ChemAxon
Refractivity331.71 m3·mol-1ChemAxon
Polarizability134.77 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as cyclosporins. These are cyclic depsipeptides containing the cyclosporin backbone.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Peptidomimetics
Sub Class
Peptoid-peptide hybrids
Direct Parent
Cyclosporins
Alternative Parents
Oligopeptides / Macrolactams / Alpha amino acids and derivatives / Tertiary carboxylic acid amides / Secondary carboxylic acid amides / Secondary alcohols / Lactams / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds
show 3 more
Substituents
Cyclosporin-backbone / Alpha-oligopeptide / Macrolactam / Alpha-amino acid or derivatives / Tertiary carboxylic acid amide / Carboxamide group / Lactam / Secondary alcohol / Secondary carboxylic acid amide / Carboxylic acid derivative
show 12 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:26 / Updated on June 04, 2019 07:32