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DBPR728

CAT: 0931-T88056-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T88056-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2702965-64-6
Target
Aurora Kinase
Related Pathways
Chromatin/Epigenetic, Cell Cycle/Checkpoint
Bioactivity
DBPR728, an acyl prodrug of 6K465, possesses fewer hydrogen bond donors and functions as an Aurora kinase inhibitor that targets MYC family cancer proteins, showing antitumor potential. It can effectively inhibit cancers overexpressing C-MYC and N-MYC, offering a 10-fold improvement in oral bioavailability over 6K465.
Smiles
O=C(C=1C=CC=C(Cl)C1F)N2CCC(NC=3N=C(C=C(N3)N4CCN(CC)CC4)NC5=CC(=NN5C(=O)CC)C)CC2
Molecular Formula
C29H37ClFN9O2
Molecular Weight
598.11
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1-[5-[[2-[[1-(3-Chloro-2-fluorobenzoyl)piperidin-4-yl]amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-methylpyrazol-1-yl]propan-1-one
CAS Number2702965-64-6
PubChem CID168122899
IUPAC Name1-[5-[[2-[[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-methylpyrazol-1-yl]propan-1-one
Molecular FormulaC29H37ClFN9O2
Molecular Weight598.1
XLogP5.4
Topological Polar Surface Area112
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count42
Formal Charge0
Complexity904
SMILES
CCC(=O)N1C(=CC(=N1)C)NC2=CC(=NC(=N2)NC3CCN(CC3)C(=O)C4=C(C(=CC=C4)Cl)F)N5CCN(CC5)CC
InChI
InChI=1S/C29H37ClFN9O2/c1-4-26(41)40-25(17-19(3)36-40)33-23-18-24(38-15-13-37(5-2)14-16-38)35-29(34-23)32-20-9-11-39(12-10-20)28(42)21-7-6-8-22(30)27(21)31/h6-8,17-18,20H,4-5,9-16H2,1-3H3,(H2,32,33,34,35)
InChIKey
ZDLRMSAQXDMQSS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-[5-[[2-[[1-(3-Chloro-2-fluorobenzoyl)piperidin-4-yl]amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-methylpyrazol-1-yl]propan-1-one
CAS: 2702965-64-6
CID: 168122899
Formula: C29H37ClFN9O2
MW: 598.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight598.1
XLogP35.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass597.2742773
Monoisotopic Mass597.2742773
Topological Polar Surface Area112 Ų
Heavy Atom Count42
Formal Charge0
Complexity904
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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