General Information of the Compound
| Compound ID |
CP0458736
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| Compound Name |
US10272079, Compound 150
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| Structure |
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| Formula |
C50H64Cl4N6O14S2
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| Molecular Weight |
1179.036
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| Canonical SMILES |
CN(C)[C@H]1Cc2c(cc(Cl)cc2Cl)[C@@H]1Oc1ccc(cc1)S(=O)(=O)NCCOCCOCCNC(=O)[C@H](O)[C@@H](O)C(=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/C50H64Cl4N6O14S2/c1-59(2)43-29-37-39(25-31(51)27-41(37)53)47(43)73-33-5-9-35(10-6-33)75(65,66)57-15-19-71-23-21-69-17-13-55-49(63)45(61)46(62)50(64)56-14-18-70-22-24-72-20-16-58-76(67,68)36-11-7-34(8-12-36)74-48-40-26-32(52)28-42(54)38(40)30-44(48)60(3)4/h5-12,25-28,43-48,57-58,61-62H,13-24,29-30H2,1-4H3,(H,55,63)(H,56,64)/t43-,44-,45+,46+,47-,48-/m0/s1
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| InChIKey |
BHWZBVIJOHTEQU-XKKFLGBRSA-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