Pemetrexed disodium hemipentahydrateProduct ingredient for Pemetrexed
- Name
- Pemetrexed disodium hemipentahydrate
- Drug Entry
- Pemetrexed
Pemetrexed is a chemotherapy drug that is manufactured and marketed by Eli Lilly and Company under the brand name Alimta. It is indicated for use in combination with cisplatin for the treatment of patients with malignant pleural mesothelioma whose disease is either unresectable or who are otherwise not candidates for curative surgery. Its use in non-small cell lung cancer has also been investigated. Pemetrexed was first approved by the FDA in February 4, 2004.5
- Accession Number
- DBSALT001782
- Structure
Structure for Pemetrexed disodium hemipentahydrate (DBSALT001782)
- Synonyms
- Pemetrexed disodium 2.5 hydrate / Pemetrexed sodium hydrate (2:4:5)
- UNII
- F4GSH45R4C
- CAS Number
- 357166-30-4
- Weight
- Average: 1032.836
Monoisotopic: 1032.27896725 - Chemical Formula
- C40H48N10Na4O17
- InChI Key
- ZCTCZKWJFTYNMZ-WKUCUCPSSA-J
- InChI
- InChI=1S/2C20H21N5O6.4Na.5H2O/c2*21-20-24-16-15(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;;;;;;;;;/h2*1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29);;;;;5*1H2/q;;4*+1;;;;;/p-4/t2*13-;;;;;;;;;/m00........./s1
- IUPAC Name
- tetrasodium bis((2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)phenyl]formamido}pentanedioate) pentahydrate
- SMILES
- O.O.O.O.O.[Na+].[Na+].[Na+].[Na+].NC1=NC(=O)C2=C(NC=C2CCC2=CC=C(C=C2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)N1.NC1=NC(=O)C2=C(NC=C2CCC2=CC=C(C=C2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)N1
- External Links
- ChemSpider
- 24582072
- Predicted Properties
Property Value Source Water Solubility 0.127 mg/mL ALOGPS logP 1.54 ALOGPS logP 1.49 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 3.34 Chemaxon pKa (Strongest Basic) 0.81 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 192.63 Å2 Chemaxon Rotatable Bond Count 18 Chemaxon Refractivity 131.12 m3·mol-1 Chemaxon Polarizability 41.42 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon