General Information of the Compound
| Compound ID |
CP0849850
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| Compound Name |
1-[2-[2-[2-[[3-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[3-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea Dihydrochloride
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| Structure |
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| Formula |
C50H68Cl6N8O10S2
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| Molecular Weight |
1217.992
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| Canonical SMILES |
CN1Cc2c(Cl)cc(Cl)cc2[C@@H](c2ccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)cc2)C1.Cl.Cl
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| InChI |
InChI=1S/C50H66Cl4N8O10S2.2ClH/c1-61-31-43(41-27-37(51)29-47(53)45(41)33-61)35-8-10-39(11-9-35)73(65,66)59-16-20-71-24-22-69-18-14-57-49(63)55-12-3-4-13-56-50(64)58-15-19-70-23-25-72-21-17-60-74(67,68)40-7-5-6-36(26-40)44-32-62(2)34-46-42(44)28-38(52)30-48(46)54;;/h5-11,26-30,43-44,59-60H,3-4,12-25,31-34H2,1-2H3,(H2,55,57,63)(H2,56,58,64);2*1H/t43-,44+;;/m1../s1
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| InChIKey |
HJOARWJYLHFTDH-DFIDSBDCSA-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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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT04309, Sodium/hydrogen exchanger 3
Protein ID: PT03762, Sodium/hydrogen exchanger 3