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HIT214315047
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HIT214315047
  • HIT ID:HIT214315047
  • Cas No:1096702-14-5
  • 常用名:EC0489
  • IUPAC:(4S)-4-[(2S)-2-[(2S)-2-[(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-carboxybutanamido]-4-{[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl}butanamido]-4-{[(1S)-1-{[(1R)-1-carboxy-2-{[2-({N'-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(1R,13S,15R,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,13-tetraene-10-carbonyl]hydrazinecarbonyl}oxy)ethyl]disulfanyl}ethyl]carbamoyl}-3-{[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl}propyl]carbamoyl}butanoic acid
    IUPAC:(4S)-4-[(2S)-2-[(2S)-2-[(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-carboxybutanamido]-4-{[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl}butanamido]-4-{[(1S)-1-{[(1R)-1-carboxy-2-{[2-({N'-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(1R,13S,15R,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,13-tetraene-10-carbonyl]hydrazinecarbonyl}oxy)ethyl]disulfanyl}ethyl]carbamoyl}-3-{[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl}propyl]carbamoyl}butanoic acid
  • InChI key:PHCAWPRQWLBYTH-HCDHKMFTSA-N
  • 分子式:C111H156N22O43S2
  • 分子量:2550.7
  • 氢键供体数 (HBD):
  • 氢键受体数 (HBA):
  • LogP:
  • SMILES:[H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(=O)NNC(=O)OCCSSC[C@H](NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2c[nH]c3nc(N)nc(=O)c3n2)cc1)C(O)=O)C(O)=O)[C@]1(C[C@@]2([H])C[N@](C[C@](O)(CC)C2)CCc2c1[nH]c1ccccc21)C(=O)OC |c:29|
    SMILES:[H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(=O)NNC(=O)OCCSSC[C@H](NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2c[nH]c3nc(N)nc(=O)c3n2)cc1)C(O)=O)C(O)=O)[C@]1(C[C@@]2([H])C[N@](C[C@](O)(CC)C2)CCc2c1[nH]c1ccccc21)C(=O)OC |c:29|
  • EC0489, Small molecule-drug conjugate (SMDC) ,a conjugate of folic acid and desacetyl vinblastine hydrazide, is a high-affinity ligand for the folate receptor (FR). Refractory or metastatic Tumor.
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