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HPK1-IN-20

CAT: 0804-HY-145109Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-145109Size:1 Each
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Description
HPK1-IN-20 (Compound 106) is a hematopoietic progenitor kinase 1 (HPK1) inhibitor[1].
CAS Number
2561490-78-4
UNSPSC
12352005
Target
MAP4K
Type
Reference compound
Related Pathways
MAPK/ERK Pathway
Field of Research
Cancer; Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/hpk1-in-20.html
Solubility
10 mM in DMSO
Smiles
[H][C@](CCO1)(C2=CC=CC=C2)N1C3=C4C(NC=C4)=NC(NC5=C(C=C6C(CN(CC6)C)=C5)OC)=N3
Molecular Formula
C26H28N6O2
Molecular Weight
456.54
References & Citations
[1]Hyun JS, et, al. Heterocycle-fused pyrimidine derivative and use thereof. WO2020235902A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Hpk1-IN-20
CAS Number2561490-78-4
PubChem CID155756406
IUPAC Name6-methoxy-2-methyl-N-[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine
Molecular FormulaC26H28N6O2
Molecular Weight456.5
XLogP4.5
Topological Polar Surface Area78.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity678
SMILES
CN1CCC2=CC(=C(C=C2C1)NC3=NC4=C(C=CN4)C(=N3)N5[C@@H](CCO5)C6=CC=CC=C6)OC
InChI
InChI=1S/C26H28N6O2/c1-31-12-9-18-15-23(33-2)21(14-19(18)16-31)28-26-29-24-20(8-11-27-24)25(30-26)32-22(10-13-34-32)17-6-4-3-5-7-17/h3-8,11,14-15,22H,9-10,12-13,16H2,1-2H3,(H2,27,28,29,30)/t22-/m0/s1
InChIKey
XBQKUZIDRVLGJV-QFIPXVFZSA-N
Chemical Structure
2D Structure
2D structure of Hpk1-IN-20
CAS: 2561490-78-4
CID: 155756406
Formula: C26H28N6O2
MW: 456.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight456.5
XLogP34.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass456.22737416
Monoisotopic Mass456.22737416
Topological Polar Surface Area78.5 Ų
Heavy Atom Count34
Formal Charge0
Complexity678
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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