Name: RAD51-IN-3
Rating: 5 (10 reviews)

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HIT ID:HIT214323302
Cas No:2301084-99-9
常用名:RAD51-IN-3
别名:RAD51-IN-3
IUPAC:propan-2-yl N-[(1r,4r)-4-(5-{4-[(benzylcarbamoyl)amino]-2-(tert-butylsulfamoyl)phenyl}-1,3-thiazol-2-yl)cyclohexyl]carbamate
IUPAC:propan-2-yl N-[(1r,4r)-4-(5-{4-[(benzylcarbamoyl)amino]-2-(tert-butylsulfamoyl)phenyl}-1,3-thiazol-2-yl)cyclohexyl]carbamate
InChI key:LWGKIZXUYDQPJG-YHBQERECSA-N

分子式:C31H41N5O5S2
分子量:627.82
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CC(C)OC(=O)N[C@H]1CC[C@@H](CC1)c1ncc(s1)-c1ccc(NC(=O)NCc2ccccc2)cc1S(=O)(=O)NC(C)(C)C |wU:7.6,wD:10.13,(6.28,-14.97,;5.38,-13.72,;3.85,-13.88,;6,-12.32,;5.1,-11.07,;3.57,-11.23,;5.72,-9.66,;4.82,-8.42,;3.29,-8.58,;2.38,-7.33,;3.01,-5.93,;4.54,-5.76,;5.45,-7.01,;2.1,-4.68,;.56,-4.68,;.09,-3.22,;1.33,-2.31,;2.58,-3.22,;1.33,-.77,;;,1.54,;1.33,2.31,;1.33,3.85,;,4.62,;,6.16,;-1.33,3.85,;-2.67,4.62,;-2.67,6.16,;-4,6.93,;-4,8.47,;-2.67,9.24,;-1.33,8.47,;-1.33,6.93,;2.67,1.54,;2.67,,;4,-.77,;3.23,-2.1,;4.77,.56,;5.33,-1.54,;5.33,-3.08,;3.79,-3.08,;6.87,-3.08,;5.33,-4.62,)|
SMILES:CC(C)OC(=O)N[C@H]1CC[C@@H](CC1)c1ncc(s1)-c1ccc(NC(=O)NCc2ccccc2)cc1S(=O)(=O)NC(C)(C)C |wU:7.6,wD:10.13,(6.28,-14.97,;5.38,-13.72,;3.85,-13.88,;6,-12.32,;5.1,-11.07,;3.57,-11.23,;5.72,-9.66,;4.82,-8.42,;3.29,-8.58,;2.38,-7.33,;3.01,-5.93,;4.54,-5.76,;5.45,-7.01,;2.1,-4.68,;.56,-4.68,;.09,-3.22,;1.33,-2.31,;2.58,-3.22,;1.33,-.77,;;,1.54,;1.33,2.31,;1.33,3.85,;,4.62,;,6.16,;-1.33,3.85,;-2.67,4.62,;-2.67,6.16,;-4,6.93,;-4,8.47,;-2.67,9.24,;-1.33,8.47,;-1.33,6.93,;2.67,1.54,;2.67,,;4,-.77,;3.23,-2.1,;4.77,.56,;5.33,-1.54,;5.33,-3.08,;3.79,-3.08,;6.87,-3.08,;5.33,-4.62,)|

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