General Information of the Compound
| Compound ID |
CP0871220
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| Compound Name |
N1,N1,N19,N19-tetrakis(13-(3-((S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenylsulfonamido)-4-oxo-8,11-dioxa-3,5-diazatridecyl)-4,7,10,13,16-pentaoxanonadecane-1,19-diamide
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| Structure |
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| Formula |
C114H156Cl8N18O27S4
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| Molecular Weight |
2622.493
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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)CCOCCOCCOCCOCCOCCC(=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/C114H156Cl8N18O27S4/c1-135-73-97(93-65-85(115)69-105(119)101(93)77-135)81-9-5-13-89(61-81)168(147,148)131-27-41-161-51-47-157-37-23-127-111(143)123-19-31-139(32-20-124-112(144)128-24-38-158-48-52-162-42-28-132-169(149,150)90-14-6-10-82(62-90)98-74-136(2)78-102-94(98)66-86(116)70-106(102)120)109(141)17-35-155-45-55-165-57-59-167-60-58-166-56-46-156-36-18-110(142)140(33-21-125-113(145)129-25-39-159-49-53-163-43-29-133-170(151,152)91-15-7-11-83(63-91)99-75-137(3)79-103-95(99)67-87(117)71-107(103)121)34-22-126-114(146)130-26-40-160-50-54-164-44-30-134-171(153,154)92-16-8-12-84(64-92)100-76-138(4)80-104-96(100)68-88(118)72-108(104)122/h5-16,61-72,97-100,131-134H,17-60,73-80H2,1-4H3,(H2,123,127,143)(H2,124,128,144)(H2,125,129,145)(H2,126,130,146)/t97-,98-,99-,100-/m0/s1
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| InChIKey |
WQUKYQUIZBXSJY-ZTYOEKFNSA-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