Name: EC0488
Rating: 5 (10 reviews)

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HIT ID:HIT212670682
Cas No:1059477-92-7
常用名:EC0488
IUPAC:(4S)-4-[(2S)-2-[(4S)-4-[(4-{[(2-amino-4-oxo-4,8-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-carboxybutanamido]-4-{[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl}butanamido]-4-{[(1S)-1-{[(1S)-3-carboxy-1-{[(1S)-1-{[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}-3-{[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}-3-{[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl}propyl]carbamoyl}butanoic acid
IUPAC:(4S)-4-[(2S)-2-[(4S)-4-[(4-{[(2-amino-4-oxo-4,8-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-carboxybutanamido]-4-{[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl}butanamido]-4-{[(1S)-1-{[(1S)-3-carboxy-1-{[(1S)-1-{[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}-3-{[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}-3-{[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl}propyl]carbamoyl}butanoic acid
InChI key:MFUGDMCMTPUQPX-KUIZGTAOSA-N

分子式:C65H98N16O34S
分子量:1679.64
氢键供体数 (HBD):33
氢键受体数 (HBA):40
LogP:-17.576952
SMILES:Nc1nc2[nH]cc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CS)C(O)=O)C(O)=O)nc2c(=O)n1
SMILES:Nc1nc2[nH]cc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CS)C(O)=O)C(O)=O)nc2c(=O)n1

EC0488 was used to synthesize EC0531, which has folic acid receptor specificity and anti-tumor activity.

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