Name: Abarelix Acetate (183552-38-7 free base)
Rating: 5 (10 reviews)

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HIT ID:HIT212666885
Cas No:785804-17-3;547741-72-0
常用名:Abarelix Acetate (183552-38-7 free base)
常用名:Abarelix Acetate (183552-38-7 free base)
别名:PPI 149 Acetate, Abarelix Acetate
IUPAC:(2R)-N-[(1S)-1-{[(2S)-1-[(2S)-2-{[(1R)-1-carbamoylethyl]carbamoyl}pyrrolidin-1-yl]-1-oxo-6-[(propan-2-yl)amino]hexan-2-yl]carbamoyl}-3-methylbutyl]-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2R)-3-(4-chlorophenyl)-2-[(2R)-2-acetamido-3-(naphthalen-2-yl)propanamido]propanamido]-3-(pyridin-3-yl)propanamido]-3-hydroxy-N-methylpropanamido]-3-(4-hydroxyphenyl)propanamido]butanediamide; acetic acid
IUPAC:(2R)-N-[(1S)-1-{[(2S)-1-[(2S)-2-{[(1R)-1-carbamoylethyl]carbamoyl}pyrrolidin-1-yl]-1-oxo-6-[(propan-2-yl)amino]hexan-2-yl]carbamoyl}-3-methylbutyl]-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2R)-3-(4-chlorophenyl)-2-[(2R)-2-acetamido-3-(naphthalen-2-yl)propanamido]propanamido]-3-(pyridin-3-yl)propanamido]-3-hydroxy-N-methylpropanamido]-3-(4-hydroxyphenyl)propanamido]butanediamide; acetic acid
InChI key:ZRHCGBCCWJPSQF-JOOIWXSYSA-N

分子式:C74H99ClN14O16
分子量:1476.14
氢键供体数 (HBD):13
氢键受体数 (HBA):16
LogP:-0.47332495
SMILES:CC(O)=O.CC(C)C[C@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
SMILES:CC(O)=O.CC(C)C[C@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O

Abarelix acetate is a synthetic third generation gonadotropin-releasing hormone receptor (GnRHR) antagonist. It increases histamine release from rat peritoneal mast cells in vitro and from a human skin model ex vivo. In vivo, abarelix decreases plasma luteinizing hormone (LH) levels six hours post-treatment in castrated rats, with levels returning to baseline within 24 hours.3 Abarelix (2 mg/kg) also transiently decreases plasma testosterone levels in intact rats, with levels returning to baseline within seven days post-treatment. Formulations containing abarelix have previously been used in the treatment of advanced prostate cancer.

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