General Information of the Compound
| Compound ID |
CP0869154
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| Compound Name |
(S)-N,N'-(15-(1-(3-((S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenylsulfonamido)-9-methyl-10-oxo-3,6-dioxa-9,11-diazatetradecan-14-yl)-9,21-dimethyl-10,20-dioxo-3,6,24,27-tetraoxa-9,11,15,19,21-pentaazanonacosane-1,29-diyl)bis(3-((S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)benzenesulfonamide)
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| Structure |
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| Formula |
C81H111Cl6N13O15S3
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| Molecular Weight |
1815.774
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| Canonical SMILES |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCN(C)C(=O)NCCCN(CCCNC(=O)N(C)CCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CCCNC(=O)N(C)CCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
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| InChI |
InChI=1S/C81H111Cl6N13O15S3/c1-94-52-70(67-46-61(82)49-76(85)73(67)55-94)58-13-7-16-64(43-58)116(104,105)91-22-31-110-37-40-113-34-28-97(4)79(101)88-19-10-25-100(26-11-20-89-80(102)98(5)29-35-114-41-38-111-32-23-92-117(106,107)65-17-8-14-59(44-65)71-53-95(2)56-74-68(71)47-62(83)50-77(74)86)27-12-21-90-81(103)99(6)30-36-115-42-39-112-33-24-93-118(108,109)66-18-9-15-60(45-66)72-54-96(3)57-75-69(72)48-63(84)51-78(75)87/h7-9,13-18,43-51,70-72,91-93H,10-12,19-42,52-57H2,1-6H3,(H,88,101)(H,89,102)(H,90,103)/t70-,71-,72-/m0/s1
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| InChIKey |
ZSOLLKQRLWADJY-YREGAECOSA-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