General Information of the Compound
| Compound ID |
CP0915642
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| Compound Name |
N1,N1,N31,N31-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)-4,7,10,13,16,19,22,25,28-nonaoxahentriacontane-1,31-diamide
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| Structure |
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| Formula |
C122H172Cl8N18O31S4
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| Molecular Weight |
2798.705
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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)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=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/C122H172Cl8N18O31S4/c1-143-81-105(101-73-93(123)77-113(127)109(101)85-143)89-9-5-13-97(69-89)180(155,156)139-27-41-169-51-47-165-37-23-135-119(151)131-19-31-147(32-20-132-120(152)136-24-38-166-48-52-170-42-28-140-181(157,158)98-14-6-10-90(70-98)106-82-144(2)86-110-102(106)74-94(124)78-114(110)128)117(149)17-35-163-45-55-173-57-59-175-61-63-177-65-67-179-68-66-178-64-62-176-60-58-174-56-46-164-36-18-118(150)148(33-21-133-121(153)137-25-39-167-49-53-171-43-29-141-182(159,160)99-15-7-11-91(71-99)107-83-145(3)87-111-103(107)75-95(125)79-115(111)129)34-22-134-122(154)138-26-40-168-50-54-172-44-30-142-183(161,162)100-16-8-12-92(72-100)108-84-146(4)88-112-104(108)76-96(126)80-116(112)130/h5-16,69-80,105-108,139-142H,17-68,81-88H2,1-4H3,(H2,131,135,151)(H2,132,136,152)(H2,133,137,153)(H2,134,138,154)/t105-,106-,107-,108-/m0/s1
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| InChIKey |
NAFBJALOVASGQX-ZDHJYYNBSA-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