General Information of the Compound
| Compound ID |
CP0569506
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| Compound Name |
1-[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]propyl]urea
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| Structure |
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| Formula |
C53H72Cl4N8O12S2
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| Molecular Weight |
1219.149
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| Canonical SMILES |
CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCOCCNC(=O)NCCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1
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| InChI |
InChI=1S/C53H72Cl4N8O12S2/c1-64-34-46(44-30-40(54)32-50(56)48(44)36-64)38-6-3-8-42(28-38)78(68,69)62-14-18-74-22-26-76-24-20-72-16-12-60-52(66)58-10-5-11-59-53(67)61-13-17-73-21-25-77-27-23-75-19-15-63-79(70,71)43-9-4-7-39(29-43)47-35-65(2)37-49-45(47)31-41(55)33-51(49)57/h3-4,6-9,28-33,46-47,62-63H,5,10-27,34-37H2,1-2H3,(H2,58,60,66)(H2,59,61,67)/t46-,47-/m0/s1
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| InChIKey |
ZELWSNMQBCKLQN-MVRBIKRMSA-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: PT03762, Sodium/hydrogen exchanger 3
Protein ID: PT04309, Sodium/hydrogen exchanger 3