Metesind Glucuronate
Basic information
- CAS
157182-23-5- Standard SMILES
CN(Cc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2c3c(cccc13)C(N)=N2.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O- InChIKey
WGYHOPIXAFLRPR-LRDBBFHQSA-N- Molecular formula
- C29H34N4O10S
- Average molar mass
- 630.7 g/mol
- Monoisotopic mass
- 630.19956447
Overview
structure given in second source
Names & identifiers
- Preferred name
- Metesind Glucuronate
- IUPAC
- 6-N-methyl-6-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]benzo[cd]indole-2,6-diamine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
- English name
- Metesind glucuronate
- Molecular formula
- C29H34N4O10S
- Molecular weight
- 630.67
Names & synonyms
Metesind glucuronate157182-23-5Metesind Glucuronate [USAN]AG 331UNII-8EC044476NAG331Metesind glucuronate (USAN)METESIND GLUCURONATE [WHO-DD]Morpholine, 4-((4-(((2-aminobenz(cd)indol-6-yl)methylamino)methyl)phenyl)sulfonyl)-, mono-D-glucuronate4-((alpha-((2-Aminobenz(cd)indol-6-yl)methylamino)-p-tolyl)sulfonyl)morpholine mono-D-glucuronate4-((.ALPHA.-((2-AMINOBENZ(CD)INDOL-6-YL)METHYLAMINO)-P-TOLYL)SULFONYL)MORPHOLINE MONO-D-GLUCURONATERefChem:156828
Show more names
Metesind (glucuronate)8EC044476N6-N-methyl-6-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]benzo[cd]indole-2,6-diamine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acidorb1703098SCHEMBL6760900AKOS040746104HY-19157CS-0014898
Database identifiers
- CAS
157182-23-5- PubChem CID
Properties
Computed structural properties
- Topological polar surface area
- 232 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 10
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 960
Physicochemical properties
- FDA UNII
- 8 EC044476N · 8EC044476N
Chemistry & industry
Applications
UsesMetesind glucuronate (AG 331) is an inhibitor for thymidylate synthase with Ki of 1.2 nM. Metesind glucuronate inhibits the DNA synthesis and thus inhibits the cell viability of cancer cells with IC50 of 0.4-0.9 μM[1].
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Compound notes
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