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Pemetrexed

CAT: 0957-S5971-03Size: 1 gDry Ice: NoHazardous: No
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CAT#:0957-S5971-03Size:1 g
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Description
Pemetrexed (LY231514) is a novel antifolate and antimetabolite for thymidylate synthase (TS), dihydrofolate reductase (DHFR) and glycinamide ribonucleotide formyltransferase (GARFT) with Ki of 1.3 nM, 7.2 nM and 65 nM in cell-free assays, respectively. Pemetrexed induces autophagy and apoptosis.
CAS Number
137281-23-3
Synonyms
LY231514
Target
Thymidylate Synthase
Activity
Apoptosis
Molecular Formula
C20H21N5O6
Storage Conditions
3 years -20°C powder

Chemical Information

Pemetrexed

Pemetrexed is an N-acylglutamic acid in which the N-acyl group is specified as 4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl. Inhibits thymidylate synthase (TS), 421 dihydrofolate reductase (DHFR), and glycinamide ribonucleotide formyltransferase (GARFT). It has a role as an antimetabolite, an antineoplastic agent, an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, an EC 2.1.1.45 (thymidylate synthase) inhibitor and an EC 2.1.2.2 (phosphoribosylglycinamide formyltransferase) inhibitor. It is a N-acyl-L-glutamic acid and a pyrrolopyrimidine. It is a conjugate acid of a pemetrexed(2-).

CAS Number137281-23-3
PubChem CID135410875
IUPAC Name(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
Molecular FormulaC20H21N5O6
Molecular Weight427.4
XLogP0.2
Topological Polar Surface Area187
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count31
Formal Charge0
Complexity748
SMILES
C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
InChIKey
WBXPDJSOTKVWSJ-ZDUSSCGKSA-N
Chemical Structure
2D Structure
2D structure of Pemetrexed
CAS: 137281-23-3
CID: 135410875
Formula: C20H21N5O6
MW: 427.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight427.4
XLogP30.2
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass427.14918341
Monoisotopic Mass427.14918341
Topological Polar Surface Area187 Ų
Heavy Atom Count31
Formal Charge0
Complexity748
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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