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ACT-660602

CAT: 0931-T63761-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T63761-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1646267-59-5
Target
Others, CXCR
Related Pathways
Others, Autophagy, GPCR/G Protein, Immunology/Inflammation
Bioactivity
ACT-660602 is an orally active chemokine receptor CXCR3 antagonist (IC50: 204 nM) that inhibits T cell migration and has demonstrated significant efficacy in an in vivo model of acute lung injury. It is useful for studying autoimmune diseases.
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
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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