Brostallicin

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

Identification

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Name
Brostallicin
Accession Number
DB06598
Type
Small Molecule
Groups
Investigational
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Product Ingredients
IngredientUNIICASInChI Key
Brostallicin Hydrochloride1DKC476797203258-38-2IPKHXIAPPAKHTB-UHFFFAOYSA-N
Categories
UNII
RPC6R41K4I
CAS number
203258-60-0
Weight
Average: 723.593
Monoisotopic: 722.203675
Chemical Formula
C30H35BrN12O5
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-carbamimidamidoethyl)-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)NCCNC(N)=N

Pharmacology

Indication

Investigated for use/treatment in solid tumors.

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
ChemSpider
5293605
ChEMBL
CHEMBL1189025
PharmGKB
PA166119001
Wikipedia
Brostallicin

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2CompletedTreatmentMultiple Myeloma and Plasma Cell Neoplasm1
2CompletedTreatmentGastrointestinal Stromal Tumors / Sarcomas1
2CompletedTreatmentTriple-Negative Breast Cancer (TNBC)1
2Unknown StatusTreatmentCancer of the Ovary / Sarcomas / Small Intestine Cancer1
2Unknown StatusTreatmentMyxoid Liposarcoma1

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 Solubility0.106 mg/mLALOGPS
logP2.19ALOGPS
logP0.34ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)12.42ChemAxon
pKa (Strongest Basic)11.57ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area227.12 Å2ChemAxon
Rotatable Bond Count12ChemAxon
Refractivity200.55 m3·mol-1ChemAxon
Polarizability72.66 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/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 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 / Pyrrole-2-carboxamide / Pyrrole-2-carboxylic acid or derivatives / N-arylamide / N-methylpyrrole / Substituted pyrrole / Heteroaromatic compound / Pyrrole / Carboxamide group / Guanidine
show 20 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on March 19, 2008 10:39 / Updated on August 02, 2019 07:52