Name: Men 10376 TFA(135306-85-3,free)
Rating: 5 (10 reviews)

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HIT ID:HIT212661651
Cas No:
常用名:Men 10376 TFA(135306-85-3,free)
别名:Neurokinin-2 receptor antagonist TFA, Men 10376 TFA
别名:Neurokinin-2 receptor antagonist TFA, Men 10376 TFA
IUPAC:(3S)-3-amino-3-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1S)-5-amino-1-carbamoylpentyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}propanoic acid; trifluoroacetic acid
IUPAC:(3S)-3-amino-3-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1S)-5-amino-1-carbamoylpentyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}propanoic acid; trifluoroacetic acid
InChI key:VVLJOWMNHFTRHU-UAZFYXPJSA-N

分子式:C59H69F3N12O12
分子量:1195.268
氢键供体数 (HBD):14
氢键受体数 (HBA):12
LogP:-0.34147888
SMILES:OC(=O)C(F)(F)F.CC(C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O
SMILES:OC(=O)C(F)(F)F.CC(C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O

Men 10376 TFA(135306-85-3,free) (Neurokinin-2 receptor antagonist TFA) 是一种有效的选择性速激肽 nk-2 受体拮抗剂，对大鼠小肠 nk-2 受体的 K I 值为 4.4 M。

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