General Information of the Compound
| Compound ID |
CP0434884
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| Compound Name |
US10272079, Compound 71
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| Structure |
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| Formula |
C109H144Cl8N14O24S4
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| Molecular Weight |
2446.317
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| Canonical SMILES |
CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCOCCNC(=O)CN(CC(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)[C@@H]2CCCC[C@H]2N(CC(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)CC(=O)NCCOCCOCCOCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1
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| InChI |
InChI=1S/C109H144Cl8N14O24S4/c1-126-63-92(88-55-80(110)59-100(114)96(88)67-126)76-11-7-15-84(51-76)156(136,137)122-25-32-148-39-46-151-42-35-144-28-21-118-106(132)71-130(72-107(133)119-22-29-145-36-43-152-47-40-149-33-26-123-157(138,139)85-16-8-12-77(52-85)93-64-127(2)68-97-89(93)56-81(111)60-101(97)115)104-19-5-6-20-105(104)131(74-109(135)121-24-31-147-38-45-154-49-50-155-75-125-159(142,143)87-18-10-14-79(54-87)95-66-129(4)70-99-91(95)58-83(113)62-103(99)117)73-108(134)120-23-30-146-37-44-153-48-41-150-34-27-124-158(140,141)86-17-9-13-78(53-86)94-65-128(3)69-98-90(94)57-82(112)61-102(98)116/h7-18,51-62,92-95,104-105,122-125H,5-6,19-50,63-75H2,1-4H3,(H,118,132)(H,119,133)(H,120,134)(H,121,135)/t92-,93-,94-,95-,104+,105+/m0/s1
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| InChIKey |
TZDGAGHBKVFFTG-KHJDEZEWSA-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