Basic information
- CAS
117052-25-2- Standard SMILES
COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.O=S(=O)(O)CCO- InChIKey
YATKEMOVGUXIDY-UHFFFAOYSA-N- Molecular formula
- C21H29N5O7S
- Average molar mass
- 495.6 g/mol
- Monoisotopic mass
- 495.17876945
Names & identifiers
- Preferred name
- JB-11 isethionate
- IUPAC
- 2-hydroxyethanesulfonic acid;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine
Names & synonyms
JB-11 isethionate82935-04-4NSC 3285643K2BLZ8MDRNSC-328564RefChem:923895Trimetrexate isethionateTrimetrexate (isethionate)117052-25-2Trimetrexate isethionate salt2-hydroxyethanesulfonic acid;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamineCI 898
Show more names
orb1985928DTXSID10922269HY-10373BAKOS0407521705-methyl-6-(((3,4,5-trimethoxyphenyl)amino)methyl)quinazoline-2,4-diamine 2-hydroxyethane-1-sulfonateDA-64624CS-0107959T32279
Database identifiers
- CAS
117052-25-2、82935-04-4- PubChem CID
- 332299
- DTXSID
DTXSID10922269- UNII
- 3K2BLZ8MDR
Properties
Computed structural properties
- Topological polar surface area
- 201 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 8
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 574
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Substances that destroy fungi by suppressing their ability to grow or reproduce. They differ from FUNGICIDES, INDUSTRIAL because they defend against fungi present in human or animal tissues.
Antimetabolites that are useful in cancer chemotherapy.
Inhibitors of the enzyme, dihydrofolate reductase (TETRAHYDROFOLATE DEHYDROGENASE), which converts dihydrofolate (FH2) to tetrahydrofolate (FH4). They are frequently used in cancer chemotherapy. (From AMA, Drug Evaluations Annual, 1994, p2033)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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