General Information of Drug (ID: DMR6USG)

Drug Name
PELITREXOL
Synonyms AG-2037; Pelitrexol < USAN; AG-2032 (racemate); AG-2038 ((6R)-isomer); N-[5-[2-[2-Amino-4-oxo-3,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6(S)-yl]ethyl]-4-methylthien-2-ylcarbonyl]-L-glutamic acid
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 463.5
Logarithm of the Partition Coefficient (xlogp) 0.7
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C20H25N5O6S
IUPAC Name
(2S)-2-[[5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carbonyl]amino]pentanedioic acid
Canonical SMILES
CC1=C(SC(=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC[C@H]2CC3=C(NC2)N=C(NC3=O)N
InChI
InChI=1S/C20H25N5O6S/c1-9-6-14(18(29)23-12(19(30)31)3-5-15(26)27)32-13(9)4-2-10-7-11-16(22-8-10)24-20(21)25-17(11)28/h6,10,12H,2-5,7-8H2,1H3,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)/t10-,12-/m0/s1
InChIKey
QXOPTIPQEVJERB-JQWIXIFHSA-N
Cross-matching ID
PubChem CID
135431074
CAS Number
446022-33-9
UNII
DHT6E8M4KP
DrugBank ID
DB12757
TTD ID
D0J9IH

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glycinamide ribonucleotide formyltransferase (GART) TTEXB9Z PUR2_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00078468) Study of the GARFT Inhibitor AG2037 in Patients With Metastatic Colorectal Cancer Who Failed Treatment. U.S. National Institutes of Health.
2 Results of 2 phase I studies of intravenous (iv) pelitrexol (AG2037), a glycinamide ribonucleotide formyltransferase (GARFT) inhibitor, in patients (pts) with solid tumors. J Clin Oncol (Meeting Abstracts) July 2004 vol. 22 no. 14_suppl 3075.