raltitrexed   

GtoPdb Ligand ID: 7403

Synonyms: ICI-D-1694 | Tomudex® | ZD1694
raltitrexed is an approved drug (EMA (2009))
Compound class: Synthetic organic
Comment: Raltitrexed is an antimetabolite drug.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 4
Rotatable bonds 10
Topological polar surface area 180.93
Molecular weight 458.13
XLogP 2.42
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)CCC(C(=O)O)NC(=O)c1ccc(s1)N(Cc1ccc2c(c1)c(=O)nc([nH]2)C)C
Isomeric SMILES OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(s1)N(Cc1ccc2c(c1)c(=O)nc([nH]2)C)C
InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1
InChI Key IVTVGDXNLFLDRM-HNNXBMFYSA-N
Classification
Compound class Synthetic organic
Approved drug? Yes (EMA (2009))
IUPAC Name
(2S)-2-[[5-[methyl-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid
International Nonproprietary Names
INN number INN
7319 raltitrexed
Synonyms
ICI-D-1694 | Tomudex® | ZD1694
Database Links
CAS Registry No. 112887-68-0
ChEMBL Ligand CHEMBL225071
DrugBank Ligand DB00293
DrugCentral Ligand 2353
GtoPdb PubChem SID 178103975
PubChem CID 104758
RCSB PDB Ligand D16
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SynPHARM 79619 (in complex with thymidylate synthetase)
79620 (in complex with thymidylate synthetase)
Wikipedia Raltitrexed