NAV

Brilacidin

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

Identification

Generic Name
Brilacidin
DrugBank Accession Number
DB12997
Background

Brilacidin is under investigation for the supportive care of Mucositis, Stomatitis, Mouth Diseases, and Head and Neck Neoplasms.

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 936.922
Monoisotopic: 936.394194364
Chemical Formula
C40H50F6N14O6
Synonyms
  • Brilacidin
  • Brilacidina
  • Brilacidine
  • Brilacidinum
External IDs
  • PMX-30063 FREE BASE
  • PMX30063 FREE BASE
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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

Products

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Product Ingredients
IngredientUNIICASInChI Key
Brilacidin tetrahydrochlorideCM3HYX69SK1224095-99-1QTHBCQCKYVOFDR-PIJQHSLXSA-N

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Anilides
Direct Parent
Aromatic anilides
Alternative Parents
Trifluoromethylbenzenes / Pyrimidinecarboxylic acids and derivatives / Phenoxy compounds / Phenol ethers / 2-heteroaryl carboxamides / N-arylamides / Alkyl aryl ethers / Fatty amides / Pyrrolidines / Heteroaromatic compounds
show 12 more
Substituents
2-heteroaryl carboxamide / Alkyl aryl ether / Alkyl fluoride / Alkyl halide / Amine / Amino acid or derivatives / Aromatic anilide / Aromatic heteromonocyclic compound / Azacycle / Carbonyl group
show 29 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
I1679X069H
CAS number
1224095-98-0
InChI Key
QPDYBCZNGUJZDK-DNQXCXABSA-N
InChI
InChI=1S/C40H50F6N14O6/c41-39(42,43)21-13-25(57-31(61)5-1-3-9-53-37(47)48)33(65-23-7-11-51-18-23)27(15-21)59-35(63)29-17-30(56-20-55-29)36(64)60-28-16-22(40(44,45)46)14-26(34(28)66-24-8-12-52-19-24)58-32(62)6-2-4-10-54-38(49)50/h13-17,20,23-24,51-52H,1-12,18-19H2,(H,57,61)(H,58,62)(H,59,63)(H,60,64)(H4,47,48,53)(H4,49,50,54)/t23-,24-/m1/s1
IUPAC Name
N4,N6-bis[3-(5-carbamimidamidopentanamido)-2-[(3R)-pyrrolidin-3-yloxy]-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide
SMILES
NC(=N)NCCCCC(=O)NC1=CC(=CC(NC(=O)C2=CC(=NC=N2)C(=O)NC2=C(O[C@@H]3CCNC3)C(NC(=O)CCCCNC(N)=N)=CC(=C2)C(F)(F)F)=C1O[C@@H]1CCNC1)C(F)(F)F

References

General References
Not Available
PubChem Compound
25023695
PubChem Substance
347829134
ChemSpider
28651526
ChEMBL
CHEMBL2219413
Wikipedia
Brilacidin

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedSupportive CareHead and Neck Neoplasms / Mucositis1
2CompletedTreatment(Susceptible or Methicillin Resistant) / Acute Bacterial Skin and Skin-structure Infection(ABSSSI) Due to Staphylococcus Aureus (MSSA)1
2CompletedTreatmentBacterial Infections / Skin Infections1
2CompletedTreatmentCoronavirus Disease 2019 (COVID‑19)1
1CompletedOtherHealthy Volunteers (HV)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
PropertyValueSource
Water Solubility0.0158 mg/mLALOGPS
logP1.67ALOGPS
logP0.69Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)12.29Chemaxon
pKa (Strongest Basic)11.94Chemaxon
Physiological Charge4Chemaxon
Hydrogen Acceptor Count16Chemaxon
Hydrogen Donor Count12Chemaxon
Polar Surface Area308.5 Å2Chemaxon
Rotatable Bond Count22Chemaxon
Refractivity254.49 m3·mol-1Chemaxon
Polarizability91.28 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/MSsplash10-00kr-0000000179-0106829482a76484ce9c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00fr-0000000090-0e2176858495179614f3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00fr-1400000096-ada1564c4e5716645340
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ufs-0000000090-289fbb90c68a15963e78
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001c-4400010093-f9da0779e138e507527c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dj-0000000091-eceffa541e5039aa24ea
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-282.22653
predicted
DeepCCS 1.0 (2019)
[M+H]+283.98343
predicted
DeepCCS 1.0 (2019)
[M+Na]+290.2792
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 01:54 / Updated at February 21, 2021 18:54