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PHGDH-inactive

CAT: 0931-T23150-07Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0931-T23150-07Size:200 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1914971-16-6
Target
Others, Dehydrogenase
Related Pathways
Metabolism, Others
Purity
0.9983
Bioactivity
PHGDH inactive is inactive against PHGDH and serves as a negative control for NCT-502 and NCT-503 [1].
Smiles
Cc1cc(C)nc(NC(=S)N2CCN(CC2)c2ccncc2)c1
Molecular Formula
C17H21N5S
Molecular Weight
327.45
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-(4,6-dimethyl-2-pyridinyl)-4-(4-pyridinyl)-1-piperazinecarbothioamide
CAS Number1914971-16-6
PubChem CID49853203
IUPAC NameN-(4,6-dimethyl-2-pyridinyl)-4-pyridin-4-ylpiperazine-1-carbothioamide
Molecular FormulaC17H21N5S
Molecular Weight327.4
XLogP2.3
Topological Polar Surface Area76.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count23
Formal Charge0
Complexity390
SMILES
CC1=CC(=NC(=C1)NC(=S)N2CCN(CC2)C3=CC=NC=C3)C
InChI
InChI=1S/C17H21N5S/c1-13-11-14(2)19-16(12-13)20-17(23)22-9-7-21(8-10-22)15-3-5-18-6-4-15/h3-6,11-12H,7-10H2,1-2H3,(H,19,20,23)
InChIKey
ITLPIAAGIQAGRA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(4,6-dimethyl-2-pyridinyl)-4-(4-pyridinyl)-1-piperazinecarbothioamide
CAS: 1914971-16-6
CID: 49853203
Formula: C17H21N5S
MW: 327.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight327.4
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass327.15176686
Monoisotopic Mass327.15176686
Topological Polar Surface Area76.4 Ų
Heavy Atom Count23
Formal Charge0
Complexity390
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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