General Information of the Compound
| Compound ID |
CP0427000
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| Compound Name |
US10272079, Compound 140
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| Structure |
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| Formula |
C58H80F2N8O12S2
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| Molecular Weight |
1183.452
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| Canonical SMILES |
Fc1ccc2C[C@@H]([C@@H](Oc3ccc(cc3)S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3ccc(O[C@@H]4[C@H](Cc5ccc(F)cc45)N4CCCCC4)cc3)c2c1)N1CCCCC1
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| InChI |
InChI=1S/C58H80F2N8O12S2/c59-45-11-9-43-39-53(67-27-5-1-6-28-67)55(51(43)41-45)79-47-13-17-49(18-14-47)81(71,72)65-25-33-77-37-35-75-31-23-63-57(69)61-21-3-4-22-62-58(70)64-24-32-76-36-38-78-34-26-66-82(73,74)50-19-15-48(16-20-50)80-56-52-42-46(60)12-10-44(52)40-54(56)68-29-7-2-8-30-68/h9-20,41-42,53-56,65-66H,1-8,21-40H2,(H2,61,63,69)(H2,62,64,70)/t53-,54-,55-,56-/m0/s1
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| InChIKey |
NVCNYUVMXCGAOF-YKLCXBGOSA-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