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BPK-29 hydrochloride

CAT: 0931-T13586L-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T13586L-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2444815-73-8
Target
Others, Nrf2
Related Pathways
Others, Immunology/Inflammation
Purity
0.9919
Bioactivity
BPK-29 hydrochloride is a specific ligand that disrupts atypical orphan nuclear receptor NR0B1-protein interactions by covalently modifying C274, impairing the anchorage-independent growth of [KEAP1-mutant cancer cells].
Smiles
Cl.ClCC(=O)N(Cc1ccccc1)C1CCCN(CC1)C(=O)c1ccc(cc1)N1CCOCC1
Molecular Formula
C26H33Cl2N3O3
Molecular Weight
506.46
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

BPK-29 hydrochloride
CAS Number2444815-73-8
PubChem CID139035041
IUPAC NameN-benzyl-2-chloro-N-[1-(4-morpholin-4-ylbenzoyl)azepan-4-yl]acetamide;hydrochloride
Molecular FormulaC26H33Cl2N3O3
Molecular Weight506.5
Topological Polar Surface Area53.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity628
SMILES
C1CC(CCN(C1)C(=O)C2=CC=C(C=C2)N3CCOCC3)N(CC4=CC=CC=C4)C(=O)CCl.Cl
InChI
InChI=1S/C26H32ClN3O3.ClH/c27-19-25(31)30(20-21-5-2-1-3-6-21)24-7-4-13-29(14-12-24)26(32)22-8-10-23(11-9-22)28-15-17-33-18-16-28;/h1-3,5-6,8-11,24H,4,7,12-20H2;1H
InChIKey
FRNJMSGTTWKVPV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of BPK-29 hydrochloride
CAS: 2444815-73-8
CID: 139035041
Formula: C26H33Cl2N3O3
MW: 506.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight506.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass505.1898973
Monoisotopic Mass505.1898973
Topological Polar Surface Area53.1 Ų
Heavy Atom Count34
Formal Charge0
Complexity628
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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