General Information of the Compound
| Compound ID |
CP0864961
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| Compound Name |
(S)-2-(3-(1,25-bis(3-((S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenylsulfonamido)-13-(3-(2-(2-(2-(3-((S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenylsulfonamido)ethoxy)ethoxy)ethylamino)-3-oxopropyl)-10,16-dioxo-3,6,20,23-tetraoxa-9,17-diazapentacosan-13-yl)ureido)succinic acid
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| Structure |
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| Formula |
C81H103Cl6N11O20S3
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| Molecular Weight |
1859.691
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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)(CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)NC(=O)N[C@@H](CC(=O)O)C(=O)O)c2)C1
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| InChI |
InChI=1S/C81H103Cl6N11O20S3/c1-96-47-65(62-40-56(82)43-71(85)68(62)50-96)53-7-4-10-59(37-53)119(107,108)91-22-28-116-34-31-113-25-19-88-75(99)13-16-81(95-80(106)94-74(79(104)105)46-78(102)103,17-14-76(100)89-20-26-114-32-35-117-29-23-92-120(109,110)60-11-5-8-54(38-60)66-48-97(2)51-69-63(66)41-57(83)44-72(69)86)18-15-77(101)90-21-27-115-33-36-118-30-24-93-121(111,112)61-12-6-9-55(39-61)67-49-98(3)52-70-64(67)42-58(84)45-73(70)87/h4-12,37-45,65-67,74,91-93H,13-36,46-52H2,1-3H3,(H,88,99)(H,89,100)(H,90,101)(H,102,103)(H,104,105)(H2,94,95,106)/t65-,66-,67-,74-/m0/s1
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| InChIKey |
UJKXEKQWPBDRKN-MUOCXZOZSA-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