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GSK3186899

CAT: 0804-HY-112622-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-112622-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
GSK3186899 (DDD-853651) is an inhibitor of cdc-2-related kinase 12 (CRK12), with an EC50 of 1.4 μM for L. donovani in an intra-macrophage assay.
CAS Number
1972617-87-0
Product Name Alternative
DDD-853651
UNSPSC
12352005
Target
Parasite
Type
Reference compound
Related Pathways
Anti-infection
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/GSK3186899.html
Concentration
10mM
Purity
98.96
Solubility
DMSO : 250 mg/mL (ultrasonic)
Smiles
O=S(CCC(F)(F)F)(N[C@H]1CC[C@H](NC2=NC=C3C(NN=C3N4C[C@H](C)OCC4)=N2)CC1)=O
Molecular Formula
C19H28F3N7O3S
Molecular Weight
491.53
References & Citations
[1]Wyllie S, et al. Cyclin-dependent kinase 12 is a drug target for visceral leishmaniasis. Nature. 2018 Aug;560 (7717) :192-197.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
Phase 1
Isoform
Leishmania

Chemical Information

3,3,3-trifluoro-N-(4-((3-((2S)-2-methylmorpholin-4-yl)-1H-pyrazolo(3,4-d)pyrimidin-6-yl)amino)cyclohexyl)propane-1-sulfonamide
CAS Number1972617-87-0
PubChem CID122429808
IUPAC Name3,3,3-trifluoro-N-[4-[[3-[(2S)-2-methylmorpholin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclohexyl]propane-1-sulfonamide
Molecular FormulaC19H28F3N7O3S
Molecular Weight491.5
XLogP2.9
Topological Polar Surface Area134
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity746
SMILES
C[C@H]1CN(CCO1)C2=NNC3=NC(=NC=C32)NC4CCC(CC4)NS(=O)(=O)CCC(F)(F)F
InChI
InChI=1S/C19H28F3N7O3S/c1-12-11-29(7-8-32-12)17-15-10-23-18(25-16(15)26-27-17)24-13-2-4-14(5-3-13)28-33(30,31)9-6-19(20,21)22/h10,12-14,28H,2-9,11H2,1H3,(H2,23,24,25,26,27)/t12-,13?,14?/m0/s1
InChIKey
RQWCISVRFNZHMJ-HSBZDZAISA-N
Chemical Structure
2D Structure
2D structure of 3,3,3-trifluoro-N-(4-((3-((2S)-2-methylmorpholin-4-yl)-1H-pyrazolo(3,4-d)pyrimidin-6-yl)amino)cyclohexyl)propane-1-sulfonamide
CAS: 1972617-87-0
CID: 122429808
Formula: C19H28F3N7O3S
MW: 491.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight491.5
XLogP32.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Exact Mass491.19264344
Monoisotopic Mass491.19264344
Topological Polar Surface Area134 Ų
Heavy Atom Count33
Formal Charge0
Complexity746
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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MBS3615321-01GSK3186899
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A19884-50GSK3186899 50mg
A19884-1GSK3186899 1mg
A19884-25GSK3186899 25mg
A19884-5GSK3186899 5mg
A19884-100GSK3186899 100mg
A19884-10GSK3186899 10mg

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