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TROX-1

CAT: 0931-T24902-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T24902-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1309601-26-0
Target
Others, Calcium Channel
Related Pathways
Metabolism, Membrane transporter/Ion channel, Others
Bioactivity
TROX-1 is the activation state-dependent Cav2 channel antagonist.
Smiles
C([C@]1(C)C=2C(N(C1=O)C=3NC=NN3)=CC=C(C2)C4=CC(Cl)=C(F)C=C4)C=5C=NC=NC5
Molecular Formula
C22H16ClFN6O
Molecular Weight
434.85
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Trox-1
CAS Number1309601-26-0
PubChem CID57466939
IUPAC Name(3R)-5-(3-chloro-4-fluorophenyl)-3-methyl-3-(pyrimidin-5-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)indol-2-one
Molecular FormulaC22H16ClFN6O
Molecular Weight434.9
XLogP3.9
Topological Polar Surface Area87.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count31
Formal Charge0
Complexity666
SMILES
C[C@]1(C2=C(C=CC(=C2)C3=CC(=C(C=C3)F)Cl)N(C1=O)C4=NC=NN4)CC5=CN=CN=C5
InChI
InChI=1S/C22H16ClFN6O/c1-22(8-13-9-25-11-26-10-13)16-6-14(15-2-4-18(24)17(23)7-15)3-5-19(16)30(20(22)31)21-27-12-28-29-21/h2-7,9-12H,8H2,1H3,(H,27,28,29)/t22-/m1/s1
InChIKey
OABSWPUPIHULMQ-JOCHJYFZSA-N
Chemical Structure
2D Structure
2D structure of Trox-1
CAS: 1309601-26-0
CID: 57466939
Formula: C22H16ClFN6O
MW: 434.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight434.9
XLogP33.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass434.1058150
Monoisotopic Mass434.1058150
Topological Polar Surface Area87.7 Ų
Heavy Atom Count31
Formal Charge0
Complexity666
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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HY-120751A-01(S) -TROX-1
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N2864-5.11,1,1,1-Kestohexaose
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