General Information of the Compound
| Compound ID |
CP0864960
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| Compound Name |
(1S,2S)-2-(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-ylcarbamoyl)cyclohexanecarboxylic acid
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| Structure |
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| Formula |
C84H108Cl6N10O18S3
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| Molecular Weight |
1854.759
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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)[C@H]3CCCC[C@@H]3C(=O)O)c2)C1
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| InChI |
InChI=1S/C84H108Cl6N10O18S3/c1-98-50-70(67-44-59(85)47-76(88)73(67)53-98)56-9-6-12-62(41-56)119(107,108)94-26-32-116-38-35-113-29-23-91-79(101)17-20-84(97-82(104)65-15-4-5-16-66(65)83(105)106,21-18-80(102)92-24-30-114-36-39-117-33-27-95-120(109,110)63-13-7-10-57(42-63)71-51-99(2)54-74-68(71)45-60(86)48-77(74)89)22-19-81(103)93-25-31-115-37-40-118-34-28-96-121(111,112)64-14-8-11-58(43-64)72-52-100(3)55-75-69(72)46-61(87)49-78(75)90/h6-14,41-49,65-66,70-72,94-96H,4-5,15-40,50-55H2,1-3H3,(H,91,101)(H,92,102)(H,93,103)(H,97,104)(H,105,106)/t65-,66-,70-,71-,72-/m0/s1
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| InChIKey |
BURULFMLSFELQE-HVHARWJISA-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