Products for Research Use Only
RegisterLogin

PRN694

CAT: 0931-T16578-03Size: 100 mgDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:0931-T16578-03Size:100 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
CAS Number
1575818-46-0
Target
Others, Tyrosine Kinases
Related Pathways
Tyrosine Kinase/Adaptors, Others
Bioactivity
PRN694 shows extended target residence time on ITK and RLK, enabling durable attenuation of effector cells in vitro and in vivo. PRN694 is an irreversible, highly selective, and effective covalent interleukin-2-inducible T-cell kinase (ITK) and resting lymphocyte kinase (RLK) dual inhibitor (IC50s: 0.3 nM and 1.4 nM, respectively) .
Smiles
C[C@H](NCc1ccc2n(C[C@H]3CCCN3C(=O)C=C)c(NC(=O)c3ccc(s3)C(F)F)nc2c1)C(C)(C)C
Molecular Formula
C28H35F2N5O2S
Molecular Weight
543.67
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Prn-694

an inhibitor of both interleukin-2-inducible T-cell kinase and resting lymphocyte kinase; structure in first source

CAS Number1575818-46-0
PubChem CID90044055
IUPAC Name5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazol-2-yl]thiophene-2-carboxamide
Molecular FormulaC28H35F2N5O2S
Molecular Weight543.7
XLogP5.4
Topological Polar Surface Area108
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Heavy Atom Count38
Formal Charge0
Complexity856
SMILES
C[C@@H](C(C)(C)C)NCC1=CC2=C(C=C1)N(C(=N2)NC(=O)C3=CC=C(S3)C(F)F)C[C@H]4CCCN4C(=O)C=C
InChI
InChI=1S/C28H35F2N5O2S/c1-6-24(36)34-13-7-8-19(34)16-35-21-10-9-18(15-31-17(2)28(3,4)5)14-20(21)32-27(35)33-26(37)23-12-11-22(38-23)25(29)30/h6,9-12,14,17,19,25,31H,1,7-8,13,15-16H2,2-5H3,(H,32,33,37)/t17-,19+/m0/s1
InChIKey
NXTKFBGDLDPFLB-PKOBYXMFSA-N
Chemical Structure
2D Structure
2D structure of Prn-694
CAS: 1575818-46-0
CID: 90044055
Formula: C28H35F2N5O2S
MW: 543.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight543.7
XLogP35.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Exact Mass543.24795287
Monoisotopic Mass543.24795287
Topological Polar Surface Area108 Ų
Heavy Atom Count38
Formal Charge0
Complexity856
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
BA8983-5PRN694
A16998-100PRN694 100mg
A16998-5PRN694 5mg
A16998-50PRN694 50mg
A16998-25PRN694 25mg
A16998-10PRN694 10mg
A16998-1PRN694 1mg

Popular Products