TH9619

CAT: 0931-T87512-03Size: 1 mL - 10 mM (in DMSO)Dry Ice: NoHazardous: No

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CAT#:0931-T87512-03Size:1 mL - 10 mM (in DMSO)

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

2379556-22-4

Target

Antifolate, Cell Cycle Arrest, DHFR

Related Pathways

Metabolism, Cell Cycle/Checkpoint, DNA Damage/DNA Repair

Purity

0.9807

Bioactivity

TH9619 is an effective inhibitor of both dehydrogenase and cyclohydrolase activities in MTHFD1 and MTHFD2 (IC50=47 nM) . It induces folate trapping and cell cycle arrest, thereby selectively killing cancer cells expressing MTHFD2.

Smiles

N(C(CC1=C(N)NC(N)=NC1=O)=O)C=2C=C(F)C(C(N[C@@H](CCC(O)=O)C(O)=O)=O)=NC2

Molecular Formula

C17H18FN7O7

Molecular Weight

451.37

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

(5-(2-(2,6-Diamino-4-oxo-1,4-dihydropyrimidin-5-yl)acetamido)-3-fluoropicolinoyl)-L-glutamic acid

CAS Number	2379556-22-4
PubChem CID	146197187
IUPAC Name	(2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid
Molecular Formula	C17H18FN7O7
Molecular Weight	451.4
XLogP	-2.9
Topological Polar Surface Area	239
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	9
Heavy Atom Count	32
Formal Charge	0
Complexity	875

SMILES

C1=C(C=NC(=C1F)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)CC2=C(N=C(NC2=O)N)N

InChI

InChI=1S/C17H18FN7O7/c18-8-3-6(22-10(26)4-7-13(19)24-17(20)25-14(7)29)5-21-12(8)15(30)23-9(16(31)32)1-2-11(27)28/h3,5,9H,1-2,4H2,(H,22,26)(H,23,30)(H,27,28)(H,31,32)(H5,19,20,24,25,29)/t9-/m0/s1

InChIKey

ALGPVOJFIGPPPX-VIFPVBQESA-N

Chemical Structure

2D Structure

CAS: 2379556-22-4

CID: 146197187

Formula: C17H18FN7O7

MW: 451.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	451.4
XLogP3	-2.9
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	9
Exact Mass	451.12517410
Monoisotopic Mass	451.12517410
Topological Polar Surface Area	239 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	875
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
HY-155950-01	TH9619

TH9619

Chemical Information

Alternative Products

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