General Information of the Compound
| Compound ID |
CP0491017
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| Compound Name |
US10272079, Compound 72
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| Structure |
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| Formula |
C62H90N8O14S2
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| Molecular Weight |
1235.578
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| Canonical SMILES |
O=C(NCCCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCCC2)cc1)NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCCC2)cc1
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| InChI |
InChI=1S/C62H90N8O14S2/c71-61(65-27-35-77-39-43-81-45-41-79-37-29-67-85(73,74)53-21-17-51(18-22-53)83-59-55-15-5-3-13-49(55)47-57(59)69-31-9-1-10-32-69)63-25-7-8-26-64-62(72)66-28-36-78-40-44-82-46-42-80-38-30-68-86(75,76)54-23-19-52(20-24-54)84-60-56-16-6-4-14-50(56)48-58(60)70-33-11-2-12-34-70/h3-6,13-24,57-60,67-68H,1-2,7-12,25-48H2,(H2,63,65,71)(H2,64,66,72)/t57-,58-,59-,60-/m0/s1
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| InChIKey |
FQWRPTGXPCRNNP-YKDOIGRJSA-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