General Information of the Compound
| Compound ID |
CP0911854
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| Compound Name |
4-[[4-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-1-[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-2-oxo-ethyl]-1-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxo-propyl]-4-oxo-butyl]amino]-4-oxo-butanoic acid
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| Structure |
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| Formula |
C79H100Cl6N10O18S3
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| Molecular Weight |
1786.64
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| Canonical SMILES |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)(CC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)NC(=O)CCC(=O)O)c2)C1
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| InChI |
InChI=1S/C79H100Cl6N10O18S3/c1-93-47-65(62-40-56(80)43-71(83)68(62)50-93)53-7-4-10-59(37-53)114(102,103)89-22-28-111-34-31-108-25-19-86-74(96)15-17-79(92-76(98)13-14-78(100)101,46-77(99)88-21-27-110-33-36-113-30-24-91-116(106,107)61-12-6-9-55(39-61)67-49-95(3)52-70-64(67)42-58(82)45-73(70)85)18-16-75(97)87-20-26-109-32-35-112-29-23-90-115(104,105)60-11-5-8-54(38-60)66-48-94(2)51-69-63(66)41-57(81)44-72(69)84/h4-12,37-45,65-67,89-91H,13-36,46-52H2,1-3H3,(H,86,96)(H,87,97)(H,88,99)(H,92,98)(H,100,101)/t65-,66-,67-/m0/s1
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| InChIKey |
XBKAEYJNKRIMLA-HAVWHVHFSA-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