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TR-107

CAT: 0931-T85310-05Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T85310-05Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2485052-87-5
Target
Protease
Related Pathways
Proteases/Proteasome
Bioactivity
TR-107 (Anticancer agent 230) is a selective and potent activator of the mitochondrial protease ClpP that inhibits tumor growth in the MDA-MB-231 xenograft model.
Smiles
N#CC1=CC=CC(=C1)CN2CC=3C(=O)N(C=NC3CC2)CC4=CC=C(Cl)C=C4
Molecular Formula
C22H19ClN4O
Molecular Weight
390.87
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-((3-(4-Chlorobenzyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6(4H)-yl)methyl)benzonitrile
CAS Number2485052-87-5
PubChem CID154694481
IUPAC Name3-[[3-[(4-chlorophenyl)methyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
Molecular FormulaC22H19ClN4O
Molecular Weight390.9
XLogP2.7
Topological Polar Surface Area59.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity701
SMILES
C1CN(CC2=C1N=CN(C2=O)CC3=CC=C(C=C3)Cl)CC4=CC(=CC=C4)C#N
InChI
InChI=1S/C22H19ClN4O/c23-19-6-4-16(5-7-19)13-27-15-25-21-8-9-26(14-20(21)22(27)28)12-18-3-1-2-17(10-18)11-24/h1-7,10,15H,8-9,12-14H2
InChIKey
JNBDIOOOVLLTKQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-((3-(4-Chlorobenzyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6(4H)-yl)methyl)benzonitrile
CAS: 2485052-87-5
CID: 154694481
Formula: C22H19ClN4O
MW: 390.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight390.9
XLogP32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass390.1247389
Monoisotopic Mass390.1247389
Topological Polar Surface Area59.7 Ų
Heavy Atom Count28
Formal Charge0
Complexity701
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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