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DF-003

CAT: 0013-GTR19273349-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19273349-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
DF-003 is a selective, orally active, ATP-competitive ALPK1 inhibitor capable of crossing the blood-brain barrier. It effectively inhibits human ALPK1 and ALPK1[T237M] with IC50 values of 1.5 nM and 16 nM, respectively. The compound exhibits selectivity over the nearest kinase by more than 860-fold. DF-003 suppresses the upregulation of TNF, CXCL10, or CXCL8 in HEK-293 cells. It has applications in the study of retinopathy, optic nerve edema, splenomegaly, anhidrosis, and headaches associated with ROSAH syndrome.
CAS Number
2765462-07-3
Smiles
[C@] (C#C) (C) (C=1N=C (NC (=O) C2=C (F) C=C (C=C2F) N3CCNCC3) SC1) C4=CC=C (Cl) C=C4
Molecular Formula
C24H21ClF2N4OS
Molecular Weight
486.97
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(S)-N-(4-(2-(4-chlorophenyl)but-3-yn-2-yl)thiazol-2-yl)-2,6-difluoro-4-(piperazin-1-yl)benzamide
CAS Number2765462-07-3
PubChem CID171407492
IUPAC NameN-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide
Molecular FormulaC24H21ClF2N4OS
Molecular Weight487.0
XLogP5
Topological Polar Surface Area85.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity727
SMILES
C[C@](C#C)(C1=CC=C(C=C1)Cl)C2=CSC(=N2)NC(=O)C3=C(C=C(C=C3F)N4CCNCC4)F
InChI
InChI=1S/C24H21ClF2N4OS/c1-3-24(2,15-4-6-16(25)7-5-15)20-14-33-23(29-20)30-22(32)21-18(26)12-17(13-19(21)27)31-10-8-28-9-11-31/h1,4-7,12-14,28H,8-11H2,2H3,(H,29,30,32)/t24-/m0/s1
InChIKey
ANRFSQHHAOCNIN-DEOSSOPVSA-N
Chemical Structure
2D Structure
2D structure of (S)-N-(4-(2-(4-chlorophenyl)but-3-yn-2-yl)thiazol-2-yl)-2,6-difluoro-4-(piperazin-1-yl)benzamide
CAS: 2765462-07-3
CID: 171407492
Formula: C24H21ClF2N4OS
MW: 487.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight487.0
XLogP35
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass486.1092665
Monoisotopic Mass486.1092665
Topological Polar Surface Area85.5 Ų
Heavy Atom Count33
Formal Charge0
Complexity727
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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