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JH-XVI-178

CAT: 0931-T40280Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T40280Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2648453-53-4
Target
Others, CDK
Related Pathways
Cell Cycle/Checkpoint, Others
Bioactivity
JH-XVI-178 is a highly potent and selective CDK8/19 inhibitor with favorable pharmacokinetic attributes, including low clearance and moderate oral bioavailability.
Smiles
Cn1ncc2cc(ccc12)-c1cnc2[nH]nc(Cl)c2c1N1CCC2(CCNC2=O)CC1
Molecular Formula
C22H22ClN7O
Molecular Weight
435.92
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

JH-Xvi-178
CAS Number2648453-53-4
PubChem CID156445498
IUPAC Name8-[3-chloro-5-(1-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
Molecular FormulaC22H22ClN7O
Molecular Weight435.9
XLogP2.9
Topological Polar Surface Area91.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count31
Formal Charge0
Complexity701
SMILES
CN1C2=C(C=C(C=C2)C3=C(C4=C(NN=C4N=C3)Cl)N5CCC6(CCNC6=O)CC5)C=N1
InChI
InChI=1S/C22H22ClN7O/c1-29-16-3-2-13(10-14(16)11-26-29)15-12-25-20-17(19(23)27-28-20)18(15)30-8-5-22(6-9-30)4-7-24-21(22)31/h2-3,10-12H,4-9H2,1H3,(H,24,31)(H,25,27,28)
InChIKey
YLJSAFSDGFNKAC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of JH-Xvi-178
CAS: 2648453-53-4
CID: 156445498
Formula: C22H22ClN7O
MW: 435.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight435.9
XLogP32.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass435.1574360
Monoisotopic Mass435.1574360
Topological Polar Surface Area91.7 Ų
Heavy Atom Count31
Formal Charge0
Complexity701
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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