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Talazoparib tosylate

CAT: 0931-T16979-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0931-T16979-01Size:2 mg
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CAS Number
1373431-65-2
Target
PARP
Related Pathways
Chromatin/Epigenetic, DNA Damage/DNA Repair
Purity
0.9979
Bioactivity
Talazoparib tosylate (BMN 673ts) is an orally active and highly potent PARP1/2 inhibitor with antitumor activity for the study of specific breast cancers.
Smiles
S(=O)(=O)(O)C1=CC=C(C)C=C1.CN1C([C@H]2C=3C4=C(N[C@@H]2C5=CC=C(F)C=C5)C=C(F)C=C4C(=O)NN3)=NC=N1
Molecular Formula
C26H22F2N6O4S
Molecular Weight
552.55
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Talazoparib Tosylate

Talazoparib Tosylate is the tosylate salt form of talazoparib, an orally bioavailable inhibitor of the nuclear enzyme poly(ADP-ribose) polymerase (PARP) with potential antineoplastic activity. Upon administration, talazoparib selectively binds to PARP and prevents PARP-mediated DNA repair of single strand DNA breaks via the base-excision repair pathway. This enhances the accumulation of DNA strand breaks, promotes genomic instability and eventually leads to apoptosis. PARP catalyzes post-translational ADP-ribosylation of nuclear proteins that signal and recruit other proteins to repair damaged DNA and is activated by single-strand DNA breaks.

CAS Number1373431-65-2
PubChem CID135565654
IUPAC Name(11S,12R)-7-fluoro-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;4-methylbenzenesulfonic acid
Molecular FormulaC26H22F2N6O4S
Molecular Weight552.6
Topological Polar Surface Area147
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count3
Heavy Atom Count39
Formal Charge0
Complexity861
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.CN1C(=NC=N1)[C@@H]2[C@H](NC3=CC(=CC4=C3C2=NNC4=O)F)C5=CC=C(C=C5)F
InChI
InChI=1S/C19H14F2N6O.C7H8O3S/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28;1-6-2-4-7(5-3-6)11(8,9)10/h2-8,15-16,24H,1H3,(H,26,28);2-5H,1H3,(H,8,9,10)/t15-,16-;/m1./s1
InChIKey
QUQKKHBYEFLEHK-QNBGGDODSA-N
Chemical Structure
2D Structure
2D structure of Talazoparib Tosylate
CAS: 1373431-65-2
CID: 135565654
Formula: C26H22F2N6O4S
MW: 552.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight552.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count3
Exact Mass552.13913070
Monoisotopic Mass552.13913070
Topological Polar Surface Area147 Ų
Heavy Atom Count39
Formal Charge0
Complexity861
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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