Bradykinin

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

Identification

Name
Bradykinin
Accession Number
DB12126
Type
Small Molecule
Groups
Investigational
Description

Bradykinin has been investigated for the basic science and treatment of Hypertension and Diabetes Type 2.

Structure
Thumb
Synonyms
Not Available
External IDs
BRS-640
Categories
UNII
S8TIM42R2W
CAS number
58-82-2
Weight
Average: 1060.2085
Monoisotopic: 1059.561398253
Chemical Formula
C50H73N15O11
InChI Key
QXZGBUJJYSLZLT-FDISYFBBSA-N
InChI
InChI=1S/C50H73N15O11/c51-32(16-7-21-56-49(52)53)45(72)65-25-11-20-39(65)47(74)64-24-9-18-37(64)43(70)58-28-40(67)59-34(26-30-12-3-1-4-13-30)41(68)62-36(29-66)46(73)63-23-10-19-38(63)44(71)61-35(27-31-14-5-2-6-15-31)42(69)60-33(48(75)76)17-8-22-57-50(54)55/h1-6,12-15,32-39,66H,7-11,16-29,51H2,(H,58,70)(H,59,67)(H,60,69)(H,61,71)(H,62,68)(H,75,76)(H4,52,53,56)(H4,54,55,57)/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1
IUPAC Name
(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-(2-{[(2S)-1-[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}acetamido)-3-phenylpropanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-5-carbamimidamidopentanoic acid
SMILES
N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)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
Human Metabolome Database
HMDB0004246
KEGG Compound
C00306
PubChem Compound
439201
PubChem Substance
347828425
ChemSpider
388341
BindingDB
50049949
ChEBI
3165
ChEMBL
CHEMBL406291
PharmGKB
PA166109574
Wikipedia
Bradykinin

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentHealthy Volunteers1
1TerminatedDiagnosticCoronary Artery Disease1
2TerminatedDiagnosticHyperlipidemias1
Not AvailableCompletedBasic ScienceHealthy Volunteers1
Not AvailableCompletedHealth Services ResearchBMI >30 kg/m21
Not AvailableCompletedTreatmentHigh Blood Pressure (Hypertension) / Type 2 Diabetes Mellitus1
Not AvailableTerminatedBasic ScienceBMI >30 kg/m21
Not AvailableWithdrawnBasic ScienceHeart Transplantation2

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 Solubility0.0566 mg/mLALOGPS
logP-2.1ALOGPS
logP-6.4ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)3.39ChemAxon
pKa (Strongest Basic)12.44ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area413.78 Å2ChemAxon
Rotatable Bond Count27ChemAxon
Refractivity295.08 m3·mol-1ChemAxon
Polarizability109.98 Å3ChemAxon
Number of Rings5ChemAxon
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 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
Phenylalanine and derivatives / Proline and derivatives / N-acyl-L-alpha-amino acids / Alpha amino acid amides / Amphetamines and derivatives / Pyrrolidinecarboxamides / N-acylpyrrolidines / Fatty amides / Tertiary carboxylic acid amides / Secondary carboxylic acid amides
show 13 more
Substituents
Alpha-oligopeptide / Phenylalanine or derivatives / Proline or derivatives / N-acyl-alpha amino acid or derivatives / N-acyl-l-alpha-amino acid / N-acyl-alpha-amino acid / Alpha-amino acid amide / N-substituted-alpha-amino acid / Alpha-amino acid or derivatives / Amphetamine or derivatives
show 35 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
oligopeptide (CHEBI:3165) / Bradykinin [KO:K03898] (C00306)

Drug created on October 20, 2016 15:24 / Updated on October 01, 2018 15:10