Thymopentin

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

Identification

Name
Thymopentin
Accession Number
DB11996
Type
Small Molecule
Groups
Investigational
Description

Thymopentin has been used in trials studying the treatment and prevention of HIV Infections and Hepatocellular Carcinoma.

Structure
Thumb
Synonyms
Not Available
Categories
UNII
O3Y80ZF13F
CAS number
69558-55-0
Weight
Average: 679.776
Monoisotopic: 679.365324194
Chemical Formula
C30H49N9O9
InChI Key
PSWFFKRAVBDQEG-YGQNSOCVSA-N
InChI
InChI=1S/C30H49N9O9/c1-16(2)24(28(46)38-22(29(47)48)14-17-8-10-18(40)11-9-17)39-27(45)21(15-23(41)42)37-26(44)20(7-3-4-12-31)36-25(43)19(32)6-5-13-35-30(33)34/h8-11,16,19-22,24,40H,3-7,12-15,31-32H2,1-2H3,(H,36,43)(H,37,44)(H,38,46)(H,39,45)(H,41,42)(H,47,48)(H4,33,34,35)/t19-,20-,21-,22-,24-/m0/s1
IUPAC Name
(3S)-3-{[(2S)-6-amino-2-{[(2S)-2-amino-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxyhexylidene]amino}-3-{[(1S)-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-2-methylpropyl]-C-hydroxycarbonimidoyl}propanoic acid
SMILES
[H][C@](N)(CCCNC(N)=N)C(O)=N[C@@]([H])(CCCCN)C(O)=N[C@@]([H])(CC(O)=O)C(O)=N[C@@]([H])(C(C)C)C(O)=N[C@@]([H])(CC1=CC=C(O)C=C1)C(O)=O

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
451417
PubChem Substance
347828316
ChemSpider
397640
ChEBI
135870
ChEMBL
CHEMBL156025
Wikipedia
Thymopentin
ATC Codes
L03AX09 — Thymopentin

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentHuman Immunodeficiency Virus (HIV) Infections1
3CompletedTreatmentHuman Immunodeficiency Virus (HIV) Infections1
3Unknown StatusPreventionHepatocellular,Carcinoma1
Not AvailableCompletedTreatmentHuman Immunodeficiency Virus (HIV) Infections5

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 Solubility0.0758 mg/mLALOGPS
logP-3ALOGPS
logP-3.3ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)2.87ChemAxon
pKa (Strongest Basic)12.08ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area339.13 Å2ChemAxon
Rotatable Bond Count22ChemAxon
Refractivity184.14 m3·mol-1ChemAxon
Polarizability69.64 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
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 oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Oligopeptides
Alternative Parents
Tyrosine and derivatives / Phenylalanine and derivatives / Aspartic acid and derivatives / Valine and derivatives / N-acyl-L-alpha-amino acids / Alpha amino acid amides / Phenylpropanoic acids / Amphetamines and derivatives / 1-hydroxy-2-unsubstituted benzenoids / N-acyl amines
show 12 more
Substituents
Alpha-oligopeptide / Tyrosine or derivatives / Phenylalanine or derivatives / Aspartic acid or derivatives / Valine or derivatives / N-acyl-l-alpha-amino acid / N-acyl-alpha amino acid or derivatives / N-acyl-alpha-amino acid / Alpha-amino acid amide / 3-phenylpropanoic-acid
show 32 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:09 / Updated on October 01, 2018 15:08