General Information of the Compound
| Compound ID |
CP0851375
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| Compound Name |
3,12-bis(14-(3-((S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenylsulfonamido)-2-oxo-6,9,12-trioxa-3-azatetradecyl)-N1,N14-bis(2-(2-(2-(2-(3-((S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenylsulfonamido)ethoxy)ethoxy)ethoxy)ethyl)-6,9-dioxa-3,12-diazatetradecane-1,14-diamide
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| Structure |
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| Formula |
C110H148Cl8N14O26S4
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| Molecular Weight |
2494.358
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| Canonical SMILES |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)CN(CCOCCOCCN(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)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/C110H148Cl8N14O26S4/c1-127-67-95(91-59-83(111)63-103(115)99(91)71-127)79-9-5-13-87(55-79)159(137,138)123-21-31-149-41-51-155-47-37-145-27-17-119-107(133)75-131(76-108(134)120-18-28-146-38-48-156-52-42-150-32-22-124-160(139,140)88-14-6-10-80(56-88)96-68-128(2)72-100-92(96)60-84(112)64-104(100)116)25-35-153-45-46-154-36-26-132(77-109(135)121-19-29-147-39-49-157-53-43-151-33-23-125-161(141,142)89-15-7-11-81(57-89)97-69-129(3)73-101-93(97)61-85(113)65-105(101)117)78-110(136)122-20-30-148-40-50-158-54-44-152-34-24-126-162(143,144)90-16-8-12-82(58-90)98-70-130(4)74-102-94(98)62-86(114)66-106(102)118/h5-16,55-66,95-98,123-126H,17-54,67-78H2,1-4H3,(H,119,133)(H,120,134)(H,121,135)(H,122,136)/t95-,96-,97-,98-/m0/s1
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| InChIKey |
CHSODALJUANGIF-QZESFGMVSA-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