General Information of the Compound
| Compound ID |
CP0860425
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| Compound Name |
4-[2-[2-[2-[3-[bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]ethyl]amino]-3-oxo-propoxy]ethoxy]ethoxy]ethoxy]-N,N-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]ethyl]butanamide
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| Structure |
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| Formula |
C113H154Cl8N18O26S4
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| Molecular Weight |
2592.467
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| Canonical SMILES |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCN(CCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)C(=O)CCCOCCOCCOCCOCCC(=O)N(CCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
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| InChI |
InChI=1S/C113H154Cl8N18O26S4/c1-134-72-96(92-64-84(114)68-104(118)100(92)76-134)80-10-5-14-88(60-80)166(146,147)130-28-42-160-52-48-156-38-24-126-110(142)122-20-32-138(33-21-123-111(143)127-25-39-157-49-53-161-43-29-131-167(148,149)89-15-6-11-81(61-89)97-73-135(2)77-101-93(97)65-85(115)69-105(101)119)108(140)18-9-36-154-46-56-164-58-59-165-57-47-155-37-19-109(141)139(34-22-124-112(144)128-26-40-158-50-54-162-44-30-132-168(150,151)90-16-7-12-82(62-90)98-74-136(3)78-102-94(98)66-86(116)70-106(102)120)35-23-125-113(145)129-27-41-159-51-55-163-45-31-133-169(152,153)91-17-8-13-83(63-91)99-75-137(4)79-103-95(99)67-87(117)71-107(103)121/h5-8,10-17,60-71,96-99,130-133H,9,18-59,72-79H2,1-4H3,(H2,122,126,142)(H2,123,127,143)(H2,124,128,144)(H2,125,129,145)/t96-,97-,98-,99-/m0/s1
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| InChIKey |
BKWYJOILMAABRF-OLEHJRTRSA-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