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Brilacidin tetrahydrochloride - 98%, high purity , CAS No.1224095-99-1

COA

Grade & Purity:

≥98%

Cas Number: 1224095-99-1
Molecular Weight: 1082.75
EC Number: 830-864-1
PubChem CID: 45275360

In stock

Item Number

B649552

Grouped product items
SKU	Size	Availability	Price
B649552-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$150.90
B649552-10mg	10mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$250.90
B649552-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$550.90
B649552-50mg	50mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$950.90
B649552-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,650.90

View related series

Anti-infection (2803) Antibiotic (1629) Bacterial (3013)

Basic Description

Synonyms	QTHBCQCKYVOFDR-PIJQHSLXSA-N \| Brilacidin (tetrahydrochloride) \| Brilacidin tetrahydrochloride \| HY-19892A \| 4,6-Pyrimidinedicarboxamide, N4,N6-bis(3-((5-((aminoiminomethyl)amino)-1-oxopentyl)amino)-2-((3R)-3-pyrrolidinyloxy)-5-(trifluoromethyl)phenyl)-, h
Specifications & Purity	≥98%
Biochemical and Physiological Mechanisms	Brilacidin tetrahydrochloride (PMX 30063 tetrahydrochloride) is an anti-infective antimicrobial with MIC90s of 1 and 8 μg/mL for Gram-positive bacteria Streptococcus pneumonia and Streptococcus viridans , and MIC90 of 8 and 4 μg/mL for Gram-negative bacte
Storage Temp	Store at 2-8°C,Desiccated
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	Brilacidin tetrahydrochloride (PMX 30063 tetrahydrochloride) is an anti-infective antimicrobial with MIC90s of 1 and 8 μg/mL for Gram-positive bacteria Streptococcus pneumonia and Streptococcus viridans , and MIC90 of 8 and 4 μg/mL for Gram-negative bacteria Haemophilus influenza and Pseudomonas aeruginosa. Brilacidin tetrahydrochloride is a defensin mimetic antibiotic compound. In Vitro Both Staphylococcus aureus (SA) and Staphylococcus epidermidis (SE) have the lowest minimum inhibitory concentrations among the bacterial groups. The MIC 90 s to Brilacidin for Streptococcus pneumonia (SP), Streptococcus viridians (SV), Moraxella (MS), Haemophilus influenza (HI), Pseudomonas aeruginosa (PA), and Serratia marcescens (SM) are 4, 32, 256, 32, 16, and 128-fold higher, respectively, than SA and SE. Brilacidin has Gram-positive in vitro activity; topical Brilacidin 0.5% is minimally irritating; and Brilacidin 0.5% was equally efficacious as Vancomycin (VAN) in a methicillin-resistant S. aureus (MRSA) keratitis model when the corneal epithelium is removed. Brilacidin acts primarily on the bacterial cell membrane by depolarization. Brilacidin is more potent for Gram-positive bacteria (except SV) than Gram-negative bacteria. MCE has not independently confirmed the accuracy of these methods. They are for reference only. In Vivo Brilacidin demonstrates dose-dependent ocular toxicity after 7 topical instillations (every 30 min for 3 h) in the NZW rabbit ocular toxicity model. Brilacidin 1% is determined to be Mildly Irritating (23.0), Brilacidin 0.5% (6.5), and Brilacidin 0.25% (4.0) are determined to be Minimally Irritating, while Brilacidin 0.1% (2.0) and TBS (1.0) are determined to be Practically Nonirritating and 0.01% Brilacidin (0.5) is determined to be Nonirritating based on their Maximum mean total scores (MMTS) values. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Form:Solid

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Anilides

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Anilides
Intermediate Tree Nodes	Not available
Direct Parent	Aromatic anilides
Alternative Parents	Trifluoromethylbenzenes Pyrimidinecarboxylic acids and derivatives N-arylamides Phenoxy compounds Phenol ethers 2-heteroaryl carboxamides Alkyl aryl ethers Fatty amides Heteroaromatic compounds Pyrrolidines Amino acids and derivatives Guanidines Secondary carboxylic acid amides Azacyclic compounds Carboximidamides Dialkylamines Propargyl-type 1,3-dipolar organic compounds Carbonyl compounds Hydrocarbon derivatives Hydrochlorides Alkyl fluorides Organic oxides Organofluorides
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Aromatic anilide - Trifluoromethylbenzene - Pyrimidine-6-carboxylic acid or derivatives - 2-heteroaryl carboxamide - Phenoxy compound - N-arylamide - Phenol ether - Alkyl aryl ether - Pyrimidine - Fatty amide - Fatty acyl - Pyrrolidine - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Amino acid or derivatives - Guanidine - Carboxylic acid derivative - Secondary aliphatic amine - Ether - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Secondary amine - Carboximidamide - Organohalogen compound - Amine - Hydrocarbon derivative - Alkyl halide - Alkyl fluoride - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrochloride - Organic oxygen compound - Carbonyl group - Organic oxide - Organic nitrogen compound - Aromatic heteromonocyclic compound
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.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide;tetrahydrochloride
INCHI	InChI=1S/C40H50F6N14O6.4ClH/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);4*1H/t23-,24-;;;;/m1..../s1
InChIKey	QTHBCQCKYVOFDR-PIJQHSLXSA-N
Smiles	C1CNCC1OC2=C(C=C(C=C2NC(=O)C3=CC(=NC=N3)C(=O)NC4=CC(=CC(=C4OC5CCNC5)NC(=O)CCCCN=C(N)N)C(F)(F)F)C(F)(F)F)NC(=O)CCCCN=C(N)N.Cl.Cl.Cl.Cl
Isomeric SMILES	C1CNC[C@@H]1OC2=C(C=C(C=C2NC(=O)C3=CC(=NC=N3)C(=O)NC4=CC(=CC(=C4O[C@@H]5CCNC5)NC(=O)CCCCN=C(N)N)C(F)(F)F)C(F)(F)F)NC(=O)CCCCN=C(N)N.Cl.Cl.Cl.Cl
Alternate CAS	1224095-99-1
PubChem CID	45275360
MeSH Entry Terms	brilacidin;brilacidin tetrahydrochloride;N4,N6-bis(3-((5-(carbamimidoylamino)pentanoyl)amino(-2-((3R)-pyrrolidin-3-yloxy)-5-(trifluoromethyl)phenyl)pyrimidine-4,6-dicarboxamide;PMX 30063;PMX-30063;PMX-30063 free base;PMX30063;PMX30063 free base
Molecular Weight	1082.75

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Solubility	DMSO : 83.33 mg/mL (76.96 mM; Need ultrasonic)
Molecular Weight	1082.700 g/mol
XLogP3
Hydrogen Bond Donor Count	14
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	20
Exact Mass	1082.3 Da
Monoisotopic Mass	1080.3 Da
Topological Polar Surface Area	314.000 Å²
Heavy Atom Count	70
Formal Charge	0
Complexity	1560.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	5

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