Name: IVMT-Rx-3
Rating: 5 (10 reviews)

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结构编辑

类似物检索

HIT ID:HIT219152517
Cas No:
常用名:IVMT-Rx-3
IUPAC:(4S)-4-[(2S)-3-carbamoyl-2-[(2S,3R)-2-{1-[(2,5-dimethyl-4-{2-oxo-1,8,10,12-tetraazatricyclo[7.3.0.0^{3,7}]dodeca-3(7),8,10-triene-11-amido}phenyl)carbamoyl]-3,6,9,12,15-pentaoxaoctadecan-18-amido}-3-hydroxybutanamido]propanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}butanoic acid; trifluoroacetic acid
IUPAC:(4S)-4-[(2S)-3-carbamoyl-2-[(2S,3R)-2-{1-[(2,5-dimethyl-4-{2-oxo-1,8,10,12-tetraazatricyclo[7.3.0.0^{3,7}]dodeca-3(7),8,10-triene-11-amido}phenyl)carbamoyl]-3,6,9,12,15-pentaoxaoctadecan-18-amido}-3-hydroxybutanamido]propanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}butanoic acid; trifluoroacetic acid
InChI key:YNZDNUMEGIYURC-MXAJGPDHSA-N

分子式:C69H90F3N13O24
分子量:1542.541
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:OC(=O)C(F)(F)F.CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCC(=O)Nc1cc(C)c(NC(=O)c2nc3nc4CCCc4c(=O)n3[nH]2)cc1C)[C@@H](C)O)C(O)=O
SMILES:OC(=O)C(F)(F)F.CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCC(=O)Nc1cc(C)c(NC(=O)c2nc3nc4CCCc4c(=O)n3[nH]2)cc1C)[C@@H](C)O)C(O)=O

IVMT-Rx-3是针对SDCBP的PDZ1和PDZ2结构域，特别是MDA-9/Syntenin的抑制剂。该化合物能够中断MDA-9/Syntenin与Src之间的互动，减少NF-κB的激活，并且降低MMP-2/MMP-9的表达量，从而抑制了黑色素瘤的转移。

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