General Information of the Compound
| Compound ID |
CP0848305
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| Compound Name |
(S)-N,N'-(15-(2-(3-((S)-5,7-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)phenylsulfonyl)-12-oxo-5,8-dioxa-2,11,13-triazahexadecan-16-yl)-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)-N-methylbenzenesulfonamide)
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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)N(C)CCOCCOCCNC(=O)NCCCN(CCCNC(=O)NCCOCCOCCN(C)S(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CCCNC(=O)NCCOCCOCCN(C)S(=O)(=O)c3cccc([C@H]4c5cc(Cl)cc(Cl)c5CCN4C)c3)c2)C1
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| InChI |
InChI=1S/C81H111Cl6N13O15S3/c1-94-54-71(68-48-61(82)52-76(86)73(68)56-94)58-13-7-16-64(45-58)116(104,105)97(4)30-36-113-42-39-110-33-23-91-79(101)88-20-10-26-100(27-11-21-89-80(102)92-24-34-111-40-43-114-37-31-98(5)117(106,107)65-17-8-14-59(46-65)72-55-95(2)57-74-69(72)49-62(83)53-77(74)87)28-12-22-90-81(103)93-25-35-112-41-44-115-38-32-99(6)118(108,109)66-18-9-15-60(47-66)78-70-50-63(84)51-75(85)67(70)19-29-96(78)3/h7-9,13-18,45-53,71-72,78H,10-12,19-44,54-57H2,1-6H3,(H2,88,91,101)(H2,89,92,102)(H2,90,93,103)/t71-,72-,78-/m0/s1
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| InChIKey |
FQDNPAWCGFYMDW-JQRQUEMHSA-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