General Information of the Compound
| Compound ID |
CP0568623
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| Compound Name |
1,3-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]urea
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| Structure |
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| Formula |
C49H64Cl4N6O11S2
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| Molecular Weight |
1119.028
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| Canonical SMILES |
CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCOCCNC(=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/C49H64Cl4N6O11S2/c1-58-31-43(41-27-37(50)29-47(52)45(41)33-58)35-5-3-7-39(25-35)71(61,62)56-11-15-67-19-23-69-21-17-65-13-9-54-49(60)55-10-14-66-18-22-70-24-20-68-16-12-57-72(63,64)40-8-4-6-36(26-40)44-32-59(2)34-46-42(44)28-38(51)30-48(46)53/h3-8,25-30,43-44,56-57H,9-24,31-34H2,1-2H3,(H2,54,55,60)/t43-,44-/m0/s1
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| InChIKey |
OXFMICNRYYAEKQ-CXNSMIOJSA-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