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Bractoppin

CAT: 0931-T8873-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T8873-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2290527-07-8
Target
DNA/RNA Synthesis
Related Pathways
DNA Damage/DNA Repair, Cell Cycle/Checkpoint
Purity
0.9965
Bioactivity
Bractoppin is a drug-like inhibitor of phosphopeptide recognition by the human BRCA1 tandem (t) BRCT domain (IC50 = 0.074 μM), which selectively inhibits substrate binding with nanomolar potency in vitro. Structure-activity exploration suggests that Bractoppin engages BRCA1 tBRCT residues recognizing pSer in the consensus motif, pSer-Pro-Thr-Phe, plus an abutting hydrophobic pocket that is distinct in structurally related BRCT domains, conferring selectivity.
Smiles
Fc1ccccc1CN1CCN(CC1)C(=O)c1ccc2[nH]c(nc2c1)-c1ccccc1
Molecular Formula
C25H23FN4O
Molecular Weight
414.47
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Bractoppin
CAS Number2290527-07-8
PubChem CID137519541
IUPAC Name[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(2-phenyl-3H-benzimidazol-5-yl)methanone
Molecular FormulaC25H23FN4O
Molecular Weight414.5
XLogP4
Topological Polar Surface Area52.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count31
Formal Charge0
Complexity604
SMILES
C1CN(CCN1CC2=CC=CC=C2F)C(=O)C3=CC4=C(C=C3)N=C(N4)C5=CC=CC=C5
InChI
InChI=1S/C25H23FN4O/c26-21-9-5-4-8-20(21)17-29-12-14-30(15-13-29)25(31)19-10-11-22-23(16-19)28-24(27-22)18-6-2-1-3-7-18/h1-11,16H,12-15,17H2,(H,27,28)
InChIKey
UHDGSNOZRAAGIZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bractoppin
CAS: 2290527-07-8
CID: 137519541
Formula: C25H23FN4O
MW: 414.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight414.5
XLogP34
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass414.18558953
Monoisotopic Mass414.18558953
Topological Polar Surface Area52.2 Ų
Heavy Atom Count31
Formal Charge0
Complexity604
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
BA3979-25Bractoppin
A22558-1Bractoppin 1mg
A22558-500Bractoppin 500mg
A22558-100Bractoppin 100mg
A22558-50Bractoppin 50mg
A22558-25Bractoppin 25mg
A22558-10Bractoppin 10mg
A22558-5Bractoppin 5mg
A22558-10mM-DBractoppin 10mM * 1mL in DMSO

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