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(rac) -Talazoparib

CAT: 0804-HY-14687Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-14687Size:1 Each
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Description
(rac) -Talazoparib ((rac) -BMN-673) (Compound 47) is the orally active inhibitor for PARP1/2 with Ki of 1.2 nM and 0.87 nM. (rac) -Talazoparib inhibits cellular PARylation with an EC50 of 2.51 nM. (rac) -Talazoparib causes the accumulation of DNA damage, inhibits proliferation of BRCA1/2-mutated MX-1 cell and Capan-1 cell with IC50 of 0.3 nM and 5 nM. (rac) -Talazoparib exhibits antitumor efficacy in mouse models[1].
CAS Number
1207454-56-5
Product Name Alternative
(rac) -BMN-673; (rac) -LT-673
UNSPSC
12352005
Target
PARP
Related Pathways
Cell Cycle/DNA Damage; Epigenetics
Applications
Cancer-programmed cell death
Field of Research
Cancer
Smiles
O=C1NN=C2C(C(NC3=CC(F)=CC1=C32)C4=CC=C(C=C4)F)C5=NC=NN5C
Molecular Formula
C19H14F2N6O
Molecular Weight
380.35
References & Citations
[1]Wang B, et al., Discovery and Characterization of (8S,9R) -5-Fluoro-8- (4-fluorophenyl) -9- (1-methyl-1H-1,2,4-triazol-5-yl) -2,7,8,9-tetrahydro-3H-pyrido[4,3,2-de]phthalazin-3-one (BMN 673, Talazoparib), a Novel, Highly Potent, and Orally Efficacious Poly (ADP-ribose) Polymerase-1/2 Inhibitor, as an Anticancer Agent. J Med Chem. 2016 Jan 14;59 (1) :335-57.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
PARP1; PARP2

Chemical Information

5-Fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-8,9-dihydro-2H-pyrido[4,3,2-de]phthalazin-3(7H)-one
CAS Number1207454-56-5
PubChem CID135743681
IUPAC Name7-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
Molecular FormulaC19H14F2N6O
Molecular Weight380.4
XLogP2.3
Topological Polar Surface Area84.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Heavy Atom Count28
Formal Charge0
Complexity654
SMILES
CN1C(=NC=N1)C2C(NC3=CC(=CC4=C3C2=NNC4=O)F)C5=CC=C(C=C5)F
InChI
InChI=1S/C19H14F2N6O/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/h2-8,15-16,24H,1H3,(H,26,28)
InChIKey
HWGQMRYQVZSGDQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-8,9-dihydro-2H-pyrido[4,3,2-de]phthalazin-3(7H)-one
CAS: 1207454-56-5
CID: 135743681
Formula: C19H14F2N6O
MW: 380.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight380.4
XLogP32.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Exact Mass380.11971542
Monoisotopic Mass380.11971542
Topological Polar Surface Area84.2 Ų
Heavy Atom Count28
Formal Charge0
Complexity654
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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