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Talazoparib Tosylate

CAT: 0572-TRC-T137340-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T137340-100MGSize:100 mg
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CAS Number
1373431-65-2
Synonyms
BMN 673ts;
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Purity
>95% (HPLC)
Smiles
Cc1ccc(cc1)S(=O)(=O)O.Cn2ncnc2[C@@H]3[C@H](Nc4cc(F)cc5C(=O)NN=C3c45)c6ccc(F)cc6
Molecular Formula
C19H14F2N6O . C7H8O3S
Shipping Conditions
Room Temperature
Storage Conditions
-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...
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