General Information of the Compound
| Compound ID |
CP0224907
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| Compound Name |
(S)-4-(3-(4-benzylpiperazin-1-yl)-2-(N-methylisoquinoline-5-sulfonamido)-3-oxopropyl)phenyl isoquinoline-5-sulfonate
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| Structure |
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| Formula |
C39H37N5O6S2
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| Molecular Weight |
735.888
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| Canonical SMILES |
CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1cccc2cnccc12
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| InChI |
InChI=1S/C39H37N5O6S2/c1-42(51(46,47)37-11-5-9-31-26-40-19-17-34(31)37)36(39(45)44-23-21-43(22-24-44)28-30-7-3-2-4-8-30)25-29-13-15-33(16-14-29)50-52(48,49)38-12-6-10-32-27-41-20-18-35(32)38/h2-20,26-27,36H,21-25,28H2,1H3/t36-/m0/s1
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| InChIKey |
PCTRFEFAISPTOT-BHVANESWSA-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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