Name: Batelapine
Rating: 5 (10 reviews)

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sdf 文件

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类似物检索

HIT ID:HIT219158244
Cas No:
常用名:Batelapine
别名:CGS 13429, Batelapinum, Batelapina
IUPAC:(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}propyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}pentyl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}-4-[(2S)-2-(2-aminoacetamido)-3-(1H-indol-3-yl)propanamido]butanoic acid; trifluoroacetic acid
IUPAC:(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}propyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}pentyl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}-4-[(2S)-2-(2-aminoacetamido)-3-(1H-indol-3-yl)propanamido]butanoic acid; trifluoroacetic acid
InChI key:PLEFXZZGSAQRSJ-PFMZBMFWSA-N

分子式:C102H136F3N21O24
分子量:2097.328
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:OC(=O)C(F)(F)F.CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
SMILES:OC(=O)C(F)(F)F.CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O

F9170是一种抗病毒肽，对应HIV-1包膜糖蛋白的789-803氨基酸。它与HIV-1包膜蛋白胞浆尾部的LLP1域结合，并抑制HIV-1 IIIB对MT-2细胞的感染(EC50 = 0.19 µM)。在恒河猴模型的类人猿免疫缺陷病毒(SHIV)感染中，F9170 (3 mg/kg)能降低血浆病毒负荷。

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