General Information of the Compound
| Compound ID |
CP0559117
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| Compound Name |
US10272079, Compound 114
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| Structure |
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| Formula |
C95H119Cl7N10O18S3
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| Molecular Weight |
2033.421
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| Canonical SMILES |
CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)(CCC(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)NCc2ccc(cc2)-c2ccc(Cl)cc2)c2cc(Cl)cc(Cl)c2C1
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| InChI |
InChI=1S/C95H119Cl7N10O18S3/c1-110-61-83(80-54-74(97)57-89(100)86(80)64-110)70-7-4-10-77(51-70)131(116,117)107-30-36-125-42-48-128-45-39-122-33-27-103-92(113)21-24-95(106-60-67-13-15-68(16-14-67)69-17-19-73(96)20-18-69,25-22-93(114)104-28-34-123-40-46-129-49-43-126-37-31-108-132(118,119)78-11-5-8-71(52-78)84-62-111(2)65-87-81(84)55-75(98)58-90(87)101)26-23-94(115)105-29-35-124-41-47-130-50-44-127-38-32-109-133(120,121)79-12-6-9-72(53-79)85-63-112(3)66-88-82(85)56-76(99)59-91(88)102/h4-20,51-59,83-85,106-109H,21-50,60-66H2,1-3H3,(H,103,113)(H,104,114)(H,105,115)/t83-,84-,85-/m0/s1
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| InChIKey |
FHVQDQLSYHSUKS-GBDQAQDBSA-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