General Information of the Compound
| Compound ID |
CP0883781
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| Compound Name |
N1-(2-(2-(2-(3-((R)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenylsulfonamido)ethoxy)ethoxy)ethyl)-N7-(2-(2-(2-(3-((S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenylsulfonamido)ethoxy)ethoxy)ethyl)-4-(3-(2-(2-(2-(3-((S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenylsulfonamido)ethoxy)ethoxy)ethylamino)-3-oxopropyl)-4-(4-methylpiperazine-1-carboxamido)heptanediamide
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| Structure |
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| Formula |
C82H108Cl6N12O16S3
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| Molecular Weight |
1826.753
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| Canonical SMILES |
CN1CCN(C(=O)NC(CCC(=O)NCCOCCOCCNS(=O)(=O)c2cccc([C@H]3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)(CCC(=O)NCCOCCOCCNS(=O)(=O)c2cccc([C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)CCC(=O)NCCOCCOCCNS(=O)(=O)c2cccc([C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)CC1
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| InChI |
InChI=1S/C82H108Cl6N12O16S3/c1-96-26-28-100(29-27-96)81(104)95-82(17-14-78(101)89-20-30-111-36-39-114-33-23-92-117(105,106)63-11-5-8-57(42-63)69-51-97(2)54-72-66(69)45-60(83)48-75(72)86,18-15-79(102)90-21-31-112-37-40-115-34-24-93-118(107,108)64-12-6-9-58(43-64)70-52-98(3)55-73-67(70)46-61(84)49-76(73)87)19-16-80(103)91-22-32-113-38-41-116-35-25-94-119(109,110)65-13-7-10-59(44-65)71-53-99(4)56-74-68(71)47-62(85)50-77(74)88/h5-13,42-50,69-71,92-94H,14-41,51-56H2,1-4H3,(H,89,101)(H,90,102)(H,91,103)(H,95,104)/t69-,70-,71+/m0/s1
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| InChIKey |
CBEGIVFIGKJNBL-FQFMBLRTSA-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