Name: Disitertide acetate
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214391056
Cas No:2922280-23-5
常用名:Disitertide acetate
别名:地司特泰醋酸盐, P144 acetate, Disitertide acetate(272105-42-7 Free base)
别名:地司特泰醋酸盐, P144 acetate, Disitertide acetate(272105-42-7 Free base)
IUPAC:(3S)-3-[(2S)-2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-hydroxypropanamido]-4-methylpentanamido]-3-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1S)-2-carbamoyl-1-carboxyethyl]carbamoyl}propyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}ethyl]carbamoyl}propanoic acid; acetic acid
IUPAC:(3S)-3-[(2S)-2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-hydroxypropanamido]-4-methylpentanamido]-3-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1S)-2-carbamoyl-1-carboxyethyl]carbamoyl}propyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}ethyl]carbamoyl}propanoic acid; acetic acid
InChI key:ZNUBDZQFJFGTKY-OGKYALTOSA-N

分子式:C70H113N17O24S2
分子量:1640.89
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CC(O)=O.CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(O)=O
SMILES:CC(O)=O.CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(O)=O

Disitertide acetate (P144 acetate) 是转化生长因子 TGFβ1 的多肽抑制剂，特异性的阻断其与受体间的相互作用。Disitertide acetate 也是PI3K 的抑制剂和凋亡 (apoptosis) 诱导剂。

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