General Information of the Compound
| Compound ID |
CP0916649
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| Compound Name |
2,2'-((1R,2R)-2-(1-(14-(3-((S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenylsulfonamido)-2-oxo-6,9,12-trioxa-3-azatetradecyl)-3-(2-(2-(2-(2-(3-((R)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenylsulfonamido)ethoxy)ethoxy)ethoxy)ethyl)ureido)cyclohexylazanediyl)bis(N-(2-(2-(2-(2-(3-((S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenylsulfonamido)ethoxy)ethoxy)ethoxy)ethyl)acetamide)
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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 |
CN1Cc2c(Cl)cc(Cl)cc2[C@@H](c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)N(CC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)[C@@H]3CCCC[C@H]3N(CC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
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| InChI |
InChI=1S/C109H144Cl8N14O24S4/c1-126-65-92(88-57-80(110)61-100(114)96(88)69-126)76-11-7-15-84(53-76)156(136,137)122-25-33-148-41-49-152-45-37-144-29-21-118-106(132)73-130(74-107(133)119-22-30-145-38-46-153-50-42-149-34-26-123-157(138,139)85-16-8-12-77(54-85)93-66-127(2)70-97-89(93)58-81(111)62-101(97)115)104-19-5-6-20-105(104)131(109(135)121-24-32-147-40-48-155-52-44-151-36-28-125-159(142,143)87-18-10-14-79(56-87)95-68-129(4)72-99-91(95)60-83(113)64-103(99)117)75-108(134)120-23-31-146-39-47-154-51-43-150-35-27-124-158(140,141)86-17-9-13-78(55-86)94-67-128(3)71-98-90(94)59-82(112)63-102(98)116/h7-18,53-64,92-95,104-105,122-125H,5-6,19-52,65-75H2,1-4H3,(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 |
LBHDZTDFUCPSII-BCDYQBOUSA-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