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AZ6102

CAT: 0931-T6768-04Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T6768-04Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1645286-75-4
Target
PARP, Wnt/beta-catenin
Related Pathways
Cytoskeletal Signaling, Stem Cells, DNA Damage/DNA Repair, Chromatin/Epigenetic
Purity
0.9991
Bioactivity
AZ6102 is a potent TNKS1/2 inhibitor that has 100-fold selectivity against other PARP family enzymes and shows IC50 of 5 nM for Wnt pathway inhibition in DLD-1 cells.
Smiles
C[C@H]1CN(C[C@@H](C)N1)c1cc(C)c(cn1)-c1ccc(cc1)-c1nc2n(C)ccc2c(=O)[nH]1
Molecular Formula
C25H28N6O
Molecular Weight
428.53
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-(4-(6-((3R,5S)-3,5-dimethylpiperazin-1-yl)-4-methylpyridin-3-yl)phenyl)-7-methyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
CAS Number1645286-75-4
PubChem CID135905416
IUPAC Name2-[4-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-methyl-3-pyridinyl]phenyl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
Molecular FormulaC25H28N6O
Molecular Weight428.5
XLogP3
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count32
Formal Charge0
Complexity709
SMILES
C[C@@H]1CN(C[C@@H](N1)C)C2=NC=C(C(=C2)C)C3=CC=C(C=C3)C4=NC5=C(C=CN5C)C(=O)N4
InChI
InChI=1S/C25H28N6O/c1-15-11-22(31-13-16(2)27-17(3)14-31)26-12-21(15)18-5-7-19(8-6-18)23-28-24-20(25(32)29-23)9-10-30(24)4/h5-12,16-17,27H,13-14H2,1-4H3,(H,28,29,32)/t16-,17+
InChIKey
WCPTUQOMNJBIET-CALCHBBNSA-N
Chemical Structure
2D Structure
2D structure of 2-(4-(6-((3R,5S)-3,5-dimethylpiperazin-1-yl)-4-methylpyridin-3-yl)phenyl)-7-methyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
CAS: 1645286-75-4
CID: 135905416
Formula: C25H28N6O
MW: 428.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight428.5
XLogP33
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass428.23245954
Monoisotopic Mass428.23245954
Topological Polar Surface Area74.6 Ų
Heavy Atom Count32
Formal Charge0
Complexity709
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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