Selepressin

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

Identification

Generic Name
Selepressin
DrugBank Accession Number
DB12495
Background

Selepressin has been used in trials studying the treatment of Septic Shock.

Type
Small Molecule
Groups
Investigational
Structure
Thumb
Weight
Average: 1048.29
Monoisotopic: 1047.499392571
Chemical Formula
C46H73N13O11S2
Synonyms
  • Selepressin
External IDs
  • FE-202158
  • FE202158

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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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
Adverseeffects
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.
Learn more
Improve decision support & research outcomes with our structured adverse effects data.
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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 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
Cyclic peptides / Proline and derivatives / N-acyl-alpha amino acids and derivatives / Macrolactams / Alpha amino acid amides / Pyrrolidinecarboxamides / N-acylpyrrolidines / Benzene and substituted derivatives / N-acyl amines / Tertiary carboxylic acid amides
show 11 more
Substituents
Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-oligopeptide / Amine / Amino acid or derivatives / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group
show 30 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
8P2T76M0SJ
CAS number
876296-47-8
InChI Key
JCVQBJTWWDYUFQ-MRUTUVJXSA-N
InChI
InChI=1S/C46H73N13O11S2/c1-5-26(4)38-45(69)54-30(14-9-17-35(48)60)41(65)56-32(21-36(49)61)42(66)57-33(24-72-71-23-28(47)39(63)55-31(43(67)58-38)20-27-12-7-6-8-13-27)46(70)59-19-11-16-34(59)44(68)53-29(15-10-18-51-25(2)3)40(64)52-22-37(50)62/h6-8,12-13,25-26,28-34,38,51H,5,9-11,14-24,47H2,1-4H3,(H2,48,60)(H2,49,61)(H2,50,62)(H,52,64)(H,53,68)(H,54,69)(H,55,63)(H,56,65)(H,57,66)(H,58,67)/t26-,28-,29-,30-,31-,32-,33-,34-,38-/m0/s1
IUPAC Name
(2S)-2-{[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-16-benzyl-13-[(2S)-butan-2-yl]-7-(carbamoylmethyl)-10-(3-carbamoylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)-5-[(propan-2-yl)amino]pentanamide
SMILES
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(C)C)C(=O)NCC(N)=O

References

General References
Not Available
PubChem Compound
53330936
PubChem Substance
347828730
ChemSpider
26609297
BindingDB
50350870
ChEMBL
CHEMBL1817709
Wikipedia
Selepressin

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentSeptic Shock2
2, 3TerminatedTreatmentSeptic Shock1

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 Solubility0.0249 mg/mLALOGPS
logP-0.61ALOGPS
logP-4.9ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)11.4ChemAxon
pKa (Strongest Basic)10.08ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area391.33 Å2ChemAxon
Rotatable Bond Count21ChemAxon
Refractivity267.71 m3·mol-1ChemAxon
Polarizability108.02 Å3ChemAxon
Number of Rings3ChemAxon
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

Drug created on October 20, 2016 22:36 / Updated on February 21, 2021 18:53