N-Acetyl-3-(2-naphthyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(3-pyridinyl)-D-alanyl-L-seryl-L-tyrosyl-N~6~-[bis(ethylamino)methylene]-D-lysyl-L-leucyl-N~6~-[bis(ethylamino)methylene]-L-lysyl-L-prolyl-D- alaninamide acetate (1:2)（CAS番号：129311-55-3）

N-Acetyl-3-(2-naphthyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(3-pyridinyl)-D-alanyl-L-seryl-L-tyrosyl-N~6~-[bis(ethylamino)methylene]-D-lysyl-L-leucyl-N~6~-[bis(ethylamino)methylene]-L-lysyl-L-prolyl-D- alaninamide acetate (1:2)

基本情報

編集器で閲覧

CAS番号

129311-55-3

分子式

C84H121ClN18O17

分子量

1690.45 g/mol

基本的な物理特性

SMILES

編集器で閲覧

CCNC(=NCCCCC(C(=O)NC(CC(C)C)C(=O)NC(CCCCN=C(NCC)NCC)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CN=CC=C3)NC(=O)C(CC4=CC=C(C=C4)Cl)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)NC(=O)C)NCC.CC(=O)O.CC(=O)O

InChI

InChI=1S/C80H113ClN18O13.2C2H4O2/c1-9-84-79(85-10-2)88-38-17-15-24-60(70(104)94-62(41-49(5)6)71(105)93-61(25-16-18-39-89-80(86-11-3)87-12-4)78(112)99-40-20-26-68(99)77(111)90-50(7)69(82)103)92-73(107)64(44-53-30-35-59(102)36-31-53)97-76(110)67(48-100)98-75(109)66(46-55-21-19-37-83-47-55)96-74(108)65(43-52-28-33-58(81)34-29-52)95-72(106)63(91-51(8)101)45-54-27-32-56-22-13-14-23-57(56)42-54;2*1-2(3)4/h13-14,19,21-23,27-37,42,47,49-50,60-68,100,102H,9-12,15-18,20,24-26,38-41,43-46,48H2,1-8H3,(H2,82,103)(H,90,111)(H,91,101)(H,92,107)(H,93,105)(H,94,104)(H,95,106)(H,96,108)(H,97,110)(H,98,109)(H2,84,85,88)(H2,86,87,89);2*1H3,(H,3,4)/t50-,60-,61+,62+,63-,64+,65-,66-,67+,68+;;/m1../s1

InChIKey

OVBICQMTCPFEBS-SATRDZAXSA-N

LogP

2.454499999999971

pKa

4.2 (3-pyridinylalanine); 9.8 (tyrosine)

トポロジカル極性表面積

526.0899999999997 Å²

水素結合ドナー/アクセプター

19 / 35

複雑度

3060

安全情報

安全情報を表示

危険性の表示

H315 皮膚刺激
皮膚腐食性/刺激性

H319 強い眼刺激
眼に対する重篤な損傷性/眼刺激性

H335 呼吸器への刺激のおそれ
特定標的臓器毒性（単回ばく露）；気道刺激性

同義語と引用データ

英語

GANIRELIX ACETATE [ORANGE BOOK]
D04302
HY-109532
Ganirelix acetate
GANIRELIX ACETATE [JAN]
56U7906FQW
Orgalutran
N-Acetyl-3-(2-naphthyl)-D-alanyl-p-chloro-D-phenylalanyl-3-(3-pyridyl)-D-alanyl-L-seryl-L-tyrosyl-N(sup 6)-(N,N'-diethylamidino)-D-lysyl-L-leucyl-N(sup 6)-(N,N'-diethylamidino)-L-lysyl-L-prolyl-D-alaninamide diacetate (salt)
Ganirest
Fyremadel
GANIRELIX ACETATE [MART.]
Q27261435
Ganirelix (acetate)
Ganirelix acetate [USAN]
Antagon
D-Alaninamide,N-acetyl-3-(2-naphthalenyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(3-pyridinyl)-D-alanyl-L-seryl-L-tyrosyl-N6-[bis(ethylamino)methylene]-D-lysyl-L-leucyl-N6-[bis(ethylamino)methylene]-L-lysyl-L-prolyl-, diacetate (salt)
RS-26306
Ganirelix acetate (JAN/USAN)
Orgalutran TFA Salt
Ganirelix Acetate Injection
GANIRELIX ACETATE [WHO-DD]
AKOS025394292
RS-26306-298
Org-37462
129311-55-3
UNII-56U7906FQW
Ganirest (TN)
N-Acetyl-3-(2-naphthyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(3-pyridyl)-D-alanyl-L-seryl-L-tyrosyl-N6-(N,N'diethycarbamimidoyl)-D-lysyl-L-leucyl-N6-(N,N'diethycarbamimidoyl)-L-lysyl-L-prolyl-D-alaninamide diacetate
GANIRELIX ACETATE [MI]
J-005666
GANIRELIX ACETATE (MART.)