Name: CB 3731
Rating: 5 (10 reviews)

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HIT ID:HIT212715373
Cas No:80015-07-2
常用名:CB 3731
别名:CB-3731, CB3731
IUPAC:(2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)methyl](2-fluoroethyl)amino}phenyl)formamido]pentanedioic acid
IUPAC:(2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)methyl](2-fluoroethyl)amino}phenyl)formamido]pentanedioic acid
InChI key:QUHSPLVBAACUQP-SFHVURJKSA-N

分子式:C23H24FN5O6
分子量:485.472
氢键供体数 (HBD):5
氢键受体数 (HBA):10
LogP:1.8160924
SMILES:Nc1nc(=O)c2cc(CN(CCF)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2[nH]1
SMILES:Nc1nc(=O)c2cc(CN(CCF)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2[nH]1

CB 3731 is used in fluorine-19 nuclear magnetic resonance studies of binary and ternary complexes of thymidylate synthase.

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