General Information of the Compound
| Compound ID |
CP0864448
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| Compound Name |
3,3',3''-nitrilotris(N-(2-(2-(2-(2-(3-((S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenylsulfonamido)ethoxy)ethoxy)ethoxy)ethyl)propanamide)
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| Structure |
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| Formula |
C81H108Cl6N10O18S3
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| Molecular Weight |
1818.726
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| Canonical SMILES |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)CCN(CCC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CCC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
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| InChI |
InChI=1S/C81H108Cl6N10O18S3/c1-94-52-70(67-46-61(82)49-76(85)73(67)55-94)58-7-4-10-64(43-58)116(101,102)91-19-28-110-34-40-113-37-31-107-25-16-88-79(98)13-22-97(23-14-80(99)89-17-26-108-32-38-114-41-35-111-29-20-92-117(103,104)65-11-5-8-59(44-65)71-53-95(2)56-74-68(71)47-62(83)50-77(74)86)24-15-81(100)90-18-27-109-33-39-115-42-36-112-30-21-93-118(105,106)66-12-6-9-60(45-66)72-54-96(3)57-75-69(72)48-63(84)51-78(75)87/h4-12,43-51,70-72,91-93H,13-42,52-57H2,1-3H3,(H,88,98)(H,89,99)(H,90,100)/t70-,71-,72-/m0/s1
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| InChIKey |
CUSYQTOKWBPTJP-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