Bombesin

Identification

Generic Name

Bombesin

DrugBank Accession Number

DB11724

Background

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).

Type

Small Molecule

Groups

Investigational

Structure

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MOLSDFPDBSMILESInChI

Similar Structures

Structure for Bombesin (DB11724)

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Weight

Average: 1619.87
Monoisotopic: 1618.815063972

Chemical Formula

C₇₁H₁₁₀N₂₄O₁₈S

Synonyms

Not Available

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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings

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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

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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

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Product Ingredients

Ingredient	UNII	CAS	InChI Key
Bombesin dihydrochloride	7LN1X0A80V	33910-70-2	VMJYQBARVAILCT-RDVJJKDBSA-N

Categories

Drug Categories

• Amino Acids, Peptides, and Proteins
• Amphibian Venoms
• Biological Factors
• Bombesin, antagonists & inhibitors
• Complex Mixtures
• Hormones
• Hormones, Hormone Substitutes, and Hormone Antagonists
• Nerve Tissue Proteins
• Neuropeptides
• Neurotransmitter Agents
• Peptide Hormones
• Peptides
• Proteins
• Toxins, Biological
• Venoms

Classification

Not classified

Affected organisms

Not Available

Chemical Identifiers

UNII

PX9AZU7QPK

CAS number

31362-50-2

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]

References

General References

Not Available

External Links

PubChem Substance

347911231

ChemSpider

17290379

BindingDB

86499

ChEMBL

CHEMBL437027

Wikipedia

Bombesin

Clinical Trials

Clinical Trials

Phase	Status	Purpose	Conditions	Count
2	Completed	Diagnostic	Adenocarcinoma of the Prostate Stage II / Adenocarcinoma of the Prostate Stage III / Stage IV Prostate Adenocarcinoma	1
2	Completed	Diagnostic	Prostate Cancer	2
2	Completed	Diagnostic	Prostate Carcinoma	1
2	Recruiting	Diagnostic	Breast Cancer	1
2	Terminated	Treatment	Prostate Cancer	1

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

Property	Value	Source
Water Solubility	0.0283 mg/mL	ALOGPS
logP	-0.3	ALOGPS
logP	-9.7	Chemaxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	10.99	Chemaxon
pKa (Strongest Basic)	11.87	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	22	Chemaxon
Hydrogen Donor Count	23	Chemaxon
Polar Surface Area	686.13 Å2	Chemaxon
Rotatable Bond Count	51	Chemaxon
Refractivity	418.43 m3·mol-1	Chemaxon
Polarizability	166.6 Å3	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Predicted ADMET Features

Not Available

Spectra

Mass Spec (NIST)

Not Available

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0v00-1231259000-bfa83e2431206363c65d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-1103392000-c74a8743d3cd1029c54d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-3232879010-0d36ac415892e747c26d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-5201093000-3b31be7d3dc8ad48ac13
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-02cj-3511913000-866cdb036f9929283d16
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-9203443006-9a31e94d73c94d4f7473

Chromatographic Properties

Collision Cross Sections (CCS)

Not Available

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Drug created at October 20, 2016 20:42 / Updated at June 12, 2020 16:53