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CRK12-IN-1

CAT: 0804-HY-145812-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-145812-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
CRK12-IN-1 is a potent CRK12 inhibitor. CRK12-IN-1 is extremely potent against T.b. brucei and rapidly cytocidal, as well as equally potent against T. congolense and T. vivax (EC50 of 1.3 and 18 nM, respectively) [1].
CAS Number
1990479-14-5
UNSPSC
12352005
Target
Parasite
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/crk12-in-1.html
Solubility
10 mM in DMSO
Smiles
O=S(N[C@@H]1CC[C@@H](NC2=NC(N)=C(C(C3=C(F)C=CC=C3F)=O)S2)CC1)(CC(C)C)=O
Molecular Formula
C20H26F2N4O3S2
Molecular Weight
472.57
References & Citations
[1]Smith A, et al. Repositioning of a Diaminothiazole Series Confirmed to Target the Cyclin-Dependent Kinase CRK12 for Use in the Treatment of African Animal Trypanosomiasis [published online ahead of print, 2022 Mar 18]. J Med Chem. 2022;10.1021/acs.jmedchem.1c02104.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Trypanosoma

Chemical Information

Crk12-IN-1
CAS Number1990479-14-5
PubChem CID122479916
IUPAC NameN-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide
Molecular FormulaC20H26F2N4O3S2
Molecular Weight472.6
XLogP5.1
Topological Polar Surface Area151
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count31
Formal Charge0
Complexity704
SMILES
CC(C)CS(=O)(=O)NC1CCC(CC1)NC2=NC(=C(S2)C(=O)C3=C(C=CC=C3F)F)N
InChI
InChI=1S/C20H26F2N4O3S2/c1-11(2)10-31(28,29)26-13-8-6-12(7-9-13)24-20-25-19(23)18(30-20)17(27)16-14(21)4-3-5-15(16)22/h3-5,11-13,26H,6-10,23H2,1-2H3,(H,24,25)
InChIKey
DZBBFJPWMFEESI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Crk12-IN-1
CAS: 1990479-14-5
CID: 122479916
Formula: C20H26F2N4O3S2
MW: 472.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight472.6
XLogP35.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass472.14143938
Monoisotopic Mass472.14143938
Topological Polar Surface Area151 Ų
Heavy Atom Count31
Formal Charge0
Complexity704
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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