General Information of the Compound
| Compound ID |
CP0396065
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| Compound Name |
US10272079, Compound 166
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| Structure |
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| Formula |
C52H70Cl2F2N8O12S2
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| Molecular Weight |
1172.212
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| Canonical SMILES |
CN(C)[C@H]1Cc2c(cc(Cl)cc2F)[C@@H]1Oc1ccc(cc1)S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3F)N(C)C)cc1
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| InChI |
InChI=1S/C52H70Cl2F2N8O12S2/c1-63(2)47-33-41-43(29-35(53)31-45(41)55)49(47)75-37-7-11-39(12-8-37)77(67,68)61-19-23-73-27-25-71-21-17-59-51(65)57-15-5-6-16-58-52(66)60-18-22-72-26-28-74-24-20-62-78(69,70)40-13-9-38(10-14-40)76-50-44-30-36(54)32-46(56)42(44)34-48(50)64(3)4/h7-14,29-32,47-50,61-62H,5-6,15-28,33-34H2,1-4H3,(H2,57,59,65)(H2,58,60,66)/t47-,48-,49-,50-/m0/s1
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| InChIKey |
XIPGMXAALDYSDM-SIAPTGDMSA-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