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ATB107

CAT: 0931-T10394-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T10394-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
455325-51-6
Target
DNA/RNA Synthesis, Others
Related Pathways
Others, DNA Damage/DNA Repair, Cell Cycle/Checkpoint
Bioactivity
ATB107 is a potent and novel inhibitor of indole-3-glycerol phosphate synthase (IGPS, KD: 3 μM) .
Smiles
N(C1=NC(=NC(NN=C2C3CCN(C2)CC3)=N1)N4CCCCC4)C5=CC=CC=C5
Molecular Formula
C21H28N8
Molecular Weight
392.5
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(Z)-N-phenyl-4-(piperidin-1-yl)-6-(2-(quinuclidin-3-ylidene)hydrazinyl)-1,3,5-triazin-2-amine
CAS Number455325-51-6
PubChem CID7214733
IUPAC Name2-N-[(Z)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
Molecular FormulaC21H28N8
Molecular Weight392.5
XLogP4.1
Topological Polar Surface Area81.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity549
SMILES
C1CCN(CC1)C2=NC(=NC(=N2)N/N=C/3\CN4CCC3CC4)NC5=CC=CC=C5
InChI
InChI=1S/C21H28N8/c1-3-7-17(8-4-1)22-19-23-20(25-21(24-19)29-11-5-2-6-12-29)27-26-18-15-28-13-9-16(18)10-14-28/h1,3-4,7-8,16H,2,5-6,9-15H2,(H2,22,23,24,25,27)/b26-18+
InChIKey
ZAPISBYVBGLUBW-NLRVBDNBSA-N
Chemical Structure
2D Structure
2D structure of (Z)-N-phenyl-4-(piperidin-1-yl)-6-(2-(quinuclidin-3-ylidene)hydrazinyl)-1,3,5-triazin-2-amine
CAS: 455325-51-6
CID: 7214733
Formula: C21H28N8
MW: 392.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight392.5
XLogP34.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass392.24369293
Monoisotopic Mass392.24369293
Topological Polar Surface Area81.6 Ų
Heavy Atom Count29
Formal Charge0
Complexity549
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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