Brd5529
Completing data — refresh the page later to see the latest
Basic information
- CAS
1358488-78-4- Standard SMILES
Cc1ccc(C(=O)Nc2cnc(N3CCC(C(N)=O)(N4CCCCC4)CC3)c(C(=O)O)c2)cc1- InChIKey
ZXWHESBABUHJBE-UHFFFAOYSA-N- Molecular formula
- C25H31N5O4
- Average molar mass
- 465.5 g/mol
- Monoisotopic mass
- 465.23760449
Names & identifiers
- Preferred name
- Brd5529
- IUPAC
- 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid
- English name
- BRD5529
- Molecular formula
- C25H31N5O4
- Molecular weight
- 465.54
Names & synonyms
BRD55292-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-((4-methylbenzoyl)amino)pyridine-3-carboxylic acidRefChem:4559431358488-78-4methylbenzamido)nicotinic acid2-{4'-carbamoyl-[1,4'-bipiperidin]-1'-yl}-5-(4-methylbenzamido)pyridine-3-carboxylic acid2-(4'-Carbamoyl-[1,4'-bipiperidin]-1'-yl)-5-(4- methylbenzamido)nicotinic acidorb1707514SCHEMBL20870698EX-A9372AKOS021933645
Show more names
BRD5529 (BRD-5529BRD5529 >=98% (HPLC)3-Pyridinecarboxylic acid, 2-[4'-(aminocarbonyl)[1,4'-bipiperidin]-1'-yl]-5-[(4-methylbenzoyl)amino]-
EBC-352042AC-36735DA-61870MS-28578ST110897HY-115497CS-0087206G14315
Database identifiers
- CAS
1358488-78-4- PubChem CID
- 83288403
- EC Number
- 893-540-9
Properties
Computed structural propertiesFilling in
- XLogP
- -0.1
- Topological polar surface area
- 129 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 740
Physicochemical properties
- Boiling point
- 671.6 · 671.6±55.0 °C(Predicted)
- Density
- 1.327 · 1.327±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- 2 mg/mL, · DMSO: 2mg/mL, clear (warmed)
- form
- Solid
- pka
- 1.87 · 1.87±0.36(Predicted)
- color
- Light yellow to yellow
- InChIKey
- ZXWHESBABUHJBE-UHFFFAOYSA-N
- SMILES
- CC1=CC=C(C(NC2=CC(C(O)=O)=C(N3CCC(N4CCCCC4)(C(N)=O)CC3)N=C2)=O)C=C1
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- WGK 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
DescriptionBRD5529 is a selective inhibitor of CARD9, disrupting TRIM62 recruitment. BRD5529 inhibits TRIM62-mediated ubiquitinylation of CARD9, and demonstrates cellular activity and selectivity in CARD9-dependent pathways.
UsesBRD5529 is an effective dose-dependent CARD9-TRIM62 protein–protein interaction (PPI) inhibitor with an IC50 value of 8.6 μM. BRD5529 has potency and complete inhibition of CARD9 ubiquitinylation in vitro, also has favorable solubility. BRD5529 can be used for the research of inflammatory bowel disease (IBD) such as Crohn’s disease (CD) and ulcerative colitis (UC)[1][2].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…