General Information of the Compound
| Compound ID |
CP0164682
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| Compound Name |
(S)-4-(3-(4-(2-chlorophenyl)piperazin-1-yl)-2-(N-methylisoquinoline-5-sulfonamido)-3-oxopropyl)phenyl isoquinoline-5-sulfonate
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| Structure |
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| Formula |
C38H34ClN5O6S2
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| Molecular Weight |
756.306
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| Canonical SMILES |
CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(CC1)c1ccccc1Cl)S(=O)(=O)c1cccc2cnccc12
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| InChI |
InChI=1S/C38H34ClN5O6S2/c1-42(51(46,47)36-10-4-6-28-25-40-18-16-31(28)36)35(38(45)44-22-20-43(21-23-44)34-9-3-2-8-33(34)39)24-27-12-14-30(15-13-27)50-52(48,49)37-11-5-7-29-26-41-19-17-32(29)37/h2-19,25-26,35H,20-24H2,1H3/t35-/m0/s1
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| InChIKey |
VRTFSDOSMLRXGH-DHUJRADRSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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