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ACT-660602

CAT: 0013-GTR19184860-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19184860-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ACT-660602 is a potent and orally bioavailable CXCR3 antagonist (IC50 = 204 nM) that suppresses T cell migration. It has demonstrated efficacy in an acute lung injury model and serves as a valuable research tool for investigating autoimmune disease mechanisms in both in vitro and in vivo settings.
CAS Number
1646267-59-5
Field of Research
Cell Biology, Immunology & Inflammation, Pharmacology & Drug Discovery
Smiles
C[C@@H]1CN (CCN1C (=O) Cn1nc (C) nc1C) c1sc (nc1-c1cnc (nc1) C (F) (F) F) C (F) (F) F
Molecular Formula
C20H20F6N8OS
Molecular Weight
534.48
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
CAS Number1646267-59-5
PubChem CID87056189
IUPAC Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
Molecular FormulaC20H20F6N8OS
Molecular Weight534.5
XLogP3.6
Topological Polar Surface Area121
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count14
Rotatable Bond Count4
Heavy Atom Count36
Formal Charge0
Complexity782
SMILES
C[C@@H]1CN(CCN1C(=O)CN2C(=NC(=N2)C)C)C3=C(N=C(S3)C(F)(F)F)C4=CN=C(N=C4)C(F)(F)F
InChI
InChI=1S/C20H20F6N8OS/c1-10-8-32(4-5-33(10)14(35)9-34-12(3)29-11(2)31-34)16-15(30-18(36-16)20(24,25)26)13-6-27-17(28-7-13)19(21,22)23/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m1/s1
InChIKey
JENUMEXEVAAAJX-SNVBAGLBSA-N
Chemical Structure
2D Structure
2D structure of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
CAS: 1646267-59-5
CID: 87056189
Formula: C20H20F6N8OS
MW: 534.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight534.5
XLogP33.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count14
Rotatable Bond Count4
Exact Mass534.13849744
Monoisotopic Mass534.13849744
Topological Polar Surface Area121 Ų
Heavy Atom Count36
Formal Charge0
Complexity782
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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