General Information of the Compound
| Compound ID |
CP0387134
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| Compound Name |
US10272079, Compound 149
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| Structure |
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| Formula |
C50H64Cl4N6O13S2
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| Molecular Weight |
1163.037
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| Canonical SMILES |
CN(C)[C@H]1Cc2c(cc(Cl)cc2Cl)[C@@H]1Oc1ccc(cc1)S(=O)(=O)NCCOCCOCCNC(=O)COCC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N(C)C)cc1
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| InChI |
InChI=1S/C50H64Cl4N6O13S2/c1-59(2)45-29-39-41(25-33(51)27-43(39)53)49(45)72-35-5-9-37(10-6-35)74(63,64)57-15-19-69-23-21-67-17-13-55-47(61)31-71-32-48(62)56-14-18-68-22-24-70-20-16-58-75(65,66)38-11-7-36(8-12-38)73-50-42-26-34(52)28-44(54)40(42)30-46(50)60(3)4/h5-12,25-28,45-46,49-50,57-58H,13-24,29-32H2,1-4H3,(H,55,61)(H,56,62)/t45-,46-,49-,50-/m0/s1
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| InChIKey |
XJUJNIRHNRJHDJ-UZYAJYSRSA-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