Name: SAG hydrochloride (912545-86-9(free base))
Rating: 5 (10 reviews)

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HIT ID:HIT212036775
Cas No:2095432-58-7
常用名:SAG hydrochloride (912545-86-9(free base))
常用名:SAG hydrochloride (912545-86-9(free base))
别名:Smoothened Agonist HCl
IUPAC:3-chloro-N-{[3-(pyridin-4-yl)phenyl]methyl}-N-[(1r,4r)-4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide hydrochloride
IUPAC:3-chloro-N-{[3-(pyridin-4-yl)phenyl]methyl}-N-[(1r,4r)-4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide hydrochloride
InChI key:CRWTYWYPPITOOZ-HFSDZXIBSA-N

分子式:C28H29Cl2N3OS
分子量:526.52
氢键供体数 (HBD):1
氢键受体数 (HBA):3
LogP:5.776024
SMILES:Cl.CN[C@H]1CC[C@@H](CC1)N(Cc1cccc(c1)-c1ccncc1)C(=O)c1sc2ccccc2c1Cl |wU:6.8,wD:3.1,(10.86,,;2.09,-5.49,;2.86,-4.16,;2.09,-2.83,;2.86,-1.49,;2.09,-.16,;.55,-.16,;-.22,-1.49,;.55,-2.83,;-.22,1.18,;-1.76,1.18,;-2.53,-.16,;-1.76,-1.49,;-2.53,-2.83,;-4.07,-2.83,;-4.84,-1.49,;-4.07,-.16,;-6.38,-1.49,;-7.15,-2.83,;-8.69,-2.83,;-9.46,-1.49,;-8.69,-.16,;-7.15,-.16,;.55,2.51,;-.22,3.84,;2.09,2.51,;2.99,1.26,;4.46,1.74,;5.79,.97,;7.12,1.74,;7.12,3.28,;5.79,4.05,;4.46,3.28,;2.99,3.75,;2.52,5.22,)|
SMILES:Cl.CN[C@H]1CC[C@@H](CC1)N(Cc1cccc(c1)-c1ccncc1)C(=O)c1sc2ccccc2c1Cl |wU:6.8,wD:3.1,(10.86,,;2.09,-5.49,;2.86,-4.16,;2.09,-2.83,;2.86,-1.49,;2.09,-.16,;.55,-.16,;-.22,-1.49,;.55,-2.83,;-.22,1.18,;-1.76,1.18,;-2.53,-.16,;-1.76,-1.49,;-2.53,-2.83,;-4.07,-2.83,;-4.84,-1.49,;-4.07,-.16,;-6.38,-1.49,;-7.15,-2.83,;-8.69,-2.83,;-9.46,-1.49,;-8.69,-.16,;-7.15,-.16,;.55,2.51,;-.22,3.84,;2.09,2.51,;2.99,1.26,;4.46,1.74,;5.79,.97,;7.12,1.74,;7.12,3.28,;5.79,4.05,;4.46,3.28,;2.99,3.75,;2.52,5.22,)|

SAG hydrochloride (912545-86-9(free base)) (Smoothened Agonist HCl) 可作为 SMO 激动剂。

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