[Ala17]-MCH | CAS 359784-84-2

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HIT ID:HIT218852037
Cas No:359784-84-2
常用名:[Ala17]-MCH
IUPAC:(3S)-3-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-3-phenylpropanamido]-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(3R,8R,11S,14S,20S,26S,29S)-20,29-bis(3-carbamimidamidopropyl)-3-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}propyl]carbamoyl}ethyl]carbamoyl}-26-[(4-hydroxyphenyl)methyl]-14-(2-methylpropyl)-11-[2-(methylsulfanyl)ethyl]-1,9,12,15,18,21,24,27,30-nonaoxo-23-(propan-2-yl)-dotriacontahydropyrrolo[2,1-g]1,2-dithia-5,8,11,14,17,20,23,26,29-nonaazacyclodotriacontan-8-yl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}propanoic acid
IUPAC:(3S)-3-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-3-phenylpropanamido]-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(3R,8R,11S,14S,20S,26S,29S)-20,29-bis(3-carbamimidamidopropyl)-3-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}propyl]carbamoyl}ethyl]carbamoyl}-26-[(4-hydroxyphenyl)methyl]-14-(2-methylpropyl)-11-[2-(methylsulfanyl)ethyl]-1,9,12,15,18,21,24,27,30-nonaoxo-23-(propan-2-yl)-dotriacontahydropyrrolo[2,1-g]1,2-dithia-5,8,11,14,17,20,23,26,29-nonaazacyclodotriacontan-8-yl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}propanoic acid
InChI key:IVEALEKXBDDRGB-UXTIHZMSSA-N

分子式:C97H155N29O26S4
分子量:2271.72
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CSCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CSSC[C@H](NC(=O)C2CCCN2C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC1=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(O)=O
SMILES:CSCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CSSC[C@H](NC(=O)C2CCCN2C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC1=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(O)=O

Potent melanin-concentrating hormone (MCH) receptor agonist (EC50 values are 17 and 54 nM at MCH1 and MCH2 receptors respectively). Displays some selectivity towards MCH1 over MCH2 (Ki values are 0.16 and 34 nM respectively).

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