NAV

Brostallicin

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

Identification

Generic Name
Brostallicin
DrugBank Accession Number
DB06598
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 723.593
Monoisotopic: 722.203675
Chemical Formula
C30H35BrN12O5
Synonyms
  • Brostalicina
  • Brostallicin
  • Brostallicine
  • Brostallicinum
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Pharmacology

Indication

Investigated for use/treatment in solid tumors.

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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

Products

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Product Ingredients
IngredientUNIICASInChI Key
Brostallicin hydrochloride1DKC476797203258-38-2IPKHXIAPPAKHTB-UHFFFAOYSA-N

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
N-arylamides
Direct Parent
N-arylamides
Alternative Parents
2-heteroaryl carboxamides / Pyrrole carboxamides / N-methylpyrroles / Heteroaromatic compounds / Secondary carboxylic acid amides / Guanidines / Vinyl bromides / Azacyclic compounds / Bromoalkenes / Carboximidamides
show 6 more
Substituents
2-heteroaryl carboxamide / Aromatic heteromonocyclic compound / Azacycle / Bromoalkene / Carbonyl group / Carboxamide group / Carboximidamide / Carboxylic acid derivative / Guanidine / Haloalkene
show 20 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
RPC6R41K4I
CAS number
203258-60-0
InChI Key
RXOVOXFAAGIKDQ-UHFFFAOYSA-N
InChI
InChI=1S/C30H35BrN12O5/c1-16(31)25(44)36-17-9-22(41(3)12-17)27(46)38-19-11-24(43(5)14-19)29(48)39-20-10-23(42(4)15-20)28(47)37-18-8-21(40(2)13-18)26(45)34-6-7-35-30(32)33/h8-15H,1,6-7H2,2-5H3,(H,34,45)(H,36,44)(H,37,47)(H,38,46)(H,39,48)(H4,32,33,35)
IUPAC Name
4-(4-{4-[4-(2-bromoprop-2-enamido)-1-methyl-1H-pyrrole-2-amido]-1-methyl-1H-pyrrole-2-amido}-1-methyl-1H-pyrrole-2-amido)-N-{2-[(diaminomethylidene)amino]ethyl}-1-methyl-1H-pyrrole-2-carboxamide
SMILES
CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(NC(=O)C4=CC(NC(=O)C(Br)=C)=CN4C)=CN3C)=CN2C)C=C1C(=O)NCCN=C(N)N

References

General References
Not Available
ChemSpider
5293605
ChEMBL
CHEMBL1189025
ZINC
ZINC000003979512
PharmGKB
PA166119001
Wikipedia
Brostallicin

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentGastrointestinal Stromal Tumor (GIST) / Sarcomas1
2CompletedTreatmentTriple-Negative Breast Cancer1
2Unknown StatusTreatmentMyxoid Liposarcoma1
2Unknown StatusTreatmentOvarian Cancer / Sarcomas / Small Intestine Cancer1
1, 2CompletedTreatmentMultiple Myeloma and Plasma Cell Neoplasm1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0923 mg/mLALOGPS
logP2.49ALOGPS
logP0.44Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)13.1Chemaxon
pKa (Strongest Basic)11.46Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area229.62 Å2Chemaxon
Rotatable Bond Count12Chemaxon
Refractivity190.26 m3·mol-1Chemaxon
Polarizability71.77 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
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0229-0011177900-bfe13b70358f4f281be9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0079-2000090400-eadc7de3785c705b45e4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0080-0000093100-e858679b4819e43219ae
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9001111100-5a8bf9b6f5bc814ed386
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00xr-1222094100-2a297fc56a1982c661bf
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000110000-9470e0a0992081ef1136
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-240.92375
predicted
DeepCCS 1.0 (2019)
[M+H]+242.74864
predicted
DeepCCS 1.0 (2019)
[M+Na]+248.36433
predicted
DeepCCS 1.0 (2019)

Drug created at March 19, 2008 16:39 / Updated at February 21, 2021 18:52