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PARPi-FL

CAT: 0931-T24597-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T24597-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1380359-84-1
Target
PARP
Related Pathways
DNA Damage/DNA Repair, Chromatin/Epigenetic
Purity
0.9973
Bioactivity
PARPi-FL (PARPiFL) is a fluorescent PARP1 inhibitor used for imaging glioblastoma and detecting oral cancer.
Smiles
O=C1NN=C(CC2=CC=C(C(C(N3CCN(CC3)C(CCC4=CC=C5C=C6C(C)=CC(C)=[N+]6[B-](F)(N54)F)=O)=O)=C2)F)C7=C1C=CC=C7
Molecular Formula
C34H32BF3N6O3
Molecular Weight
640.46
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Olaparib-bodipy FL

Olaparib-bodipy FL is under investigation in clinical trial NCT03085147 (A Dye for the Detection of Cancer of the Tongue and Mouth).

CAS Number1380359-84-1
PubChem CID70697686
IUPAC Name4-[[3-[4-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
Molecular FormulaC34H32BF3N6O3
Molecular Weight640.5
Topological Polar Surface Area90
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count47
Formal Charge0
Complexity1430
SMILES
[B-]1(N2C(=CC(=C2C=C3[N+]1=C(C=C3)CCC(=O)N4CCN(CC4)C(=O)C5=C(C=CC(=C5)CC6=NNC(=O)C7=CC=CC=C76)F)C)C)(F)F
InChI
InChI=1S/C34H32BF3N6O3/c1-21-17-22(2)43-31(21)20-25-9-8-24(44(25)35(43,37)38)10-12-32(45)41-13-15-42(16-14-41)34(47)28-18-23(7-11-29(28)36)19-30-26-5-3-4-6-27(26)33(46)40-39-30/h3-9,11,17-18,20H,10,12-16,19H2,1-2H3,(H,40,46)
InChIKey
IGUTVNUEFKPBGK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Olaparib-bodipy FL
CAS: 1380359-84-1
CID: 70697686
Formula: C34H32BF3N6O3
MW: 640.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight640.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass640.2581036
Monoisotopic Mass640.2581036
Topological Polar Surface Area90 Ų
Heavy Atom Count47
Formal Charge0
Complexity1430
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

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