Bombesin

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
Bombesin
Accession Number
DB11724
Type
Small Molecule
Groups
Investigational
Description

Bombesin is under investigation in clinical trial NCT01205321 (PET/CT Imaging for Radiation Dosimetry, Plasma Pharmacokinetics, Biodistribution, Safety and Tolerability and Diagnostic Performance of BAY86-7548 in Patients With Prostate Cancer and Healthy Volunteers).

Structure
Thumb
Synonyms
Not Available
Product Ingredients
IngredientUNIICASInChI Key
Bombesin dihydrochloride7LN1X0A80V33910-70-2VMJYQBARVAILCT-RDVJJKDBSA-N
Categories
UNII
PX9AZU7QPK
CAS number
31362-50-2
Weight
Average: 1619.87
Monoisotopic: 1618.815063972
Chemical Formula
C71H110N24O18S
InChI Key
QXZBMSIDSOZZHK-DOPDSADYSA-N
InChI
InChI=1S/C71H110N24O18S/c1-34(2)24-47(92-62(105)43(14-11-22-79-71(76)77)89-64(107)45(15-18-52(72)96)90-63(106)44-17-20-55(99)85-44)61(104)81-31-56(100)87-51(28-54(74)98)69(112)91-46(16-19-53(73)97)65(108)94-49(26-38-29-80-41-13-10-9-12-40(38)41)66(109)84-37(7)60(103)95-58(36(5)6)70(113)82-32-57(101)86-50(27-39-30-78-33-83-39)68(111)93-48(25-35(3)4)67(110)88-42(59(75)102)21-23-114-8/h9-10,12-13,29-30,33-37,42-51,58,80H,11,14-28,31-32H2,1-8H3,(H2,72,96)(H2,73,97)(H2,74,98)(H2,75,102)(H,78,83)(H,81,104)(H,82,113)(H,84,109)(H,85,99)(H,86,101)(H,87,100)(H,88,110)(H,89,107)(H,90,106)(H,91,112)(H,92,105)(H,93,111)(H,94,108)(H,95,103)(H4,76,77,79)/t37-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,58-/m0/s1
IUPAC Name
(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-4-carbamoyl-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}butanamido]pentanamido]-4-methylpentanamido]acetamido}-3-carbamoylpropanamido]-N-[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]pentanediamide
SMILES
[H]N=C(N([H])[H])N([H])CCC[C@H](N([H])C(=O)[C@H](CCC(=O)N([H])[H])N([H])C(=O)[C@@H]1CCC(=O)N1[H])C(=O)N([H])[C@@H](CC(C)C)C(=O)N([H])CC(=O)N([H])[C@@H](CC(=O)N([H])[H])C(=O)N([H])[C@@H](CCC(=O)N([H])[H])C(=O)N([H])[C@@H](CC1=CN([H])C2=CC=CC=C12)C(=O)N([H])[C@@H](C)C(=O)N([H])[C@@H](C(C)C)C(=O)N([H])CC(=O)N([H])[C@@H](CC1=CN([H])C=N1)C(=O)N([H])[C@@H](CC(C)C)C(=O)N([H])[C@@H](CCSC)C(=O)N([H])[H]

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 Substance
347911231
ChemSpider
17290379
BindingDB
86499
ChEMBL
CHEMBL437027
Wikipedia
Bombesin

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.0283 mg/mLALOGPS
logP-0.3ALOGPS
logP-9.7ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)10.99ChemAxon
pKa (Strongest Basic)11.87ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count23ChemAxon
Polar Surface Area686.13 Å2ChemAxon
Rotatable Bond Count51ChemAxon
Refractivity418.43 m3·mol-1ChemAxon
Polarizability166.6 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Taxonomy

Classification
Not classified

Drug created on October 20, 2016 14:42 / Updated on November 02, 2018 09:01