General Information of the Compound
| Compound ID |
CP0861099
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| Compound Name |
N1,N7-bis(2-(2-(2-(3-((S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenylsulfonamido)ethoxy)ethoxy)ethyl)-4-(3-(2-(2-(2-(3-((S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenylsulfonamido)ethoxy)ethoxy)ethylamino)-3-oxopropyl)-4-(dimethylamino)heptanediamide
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| Structure |
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| Formula |
C78H102Cl6N10O15S3
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| Molecular Weight |
1728.648
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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)N(C)C)c2)C1
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| InChI |
InChI=1S/C78H102Cl6N10O15S3/c1-91(2)78(18-15-75(95)85-21-27-104-33-36-107-30-24-88-110(98,99)60-12-6-9-54(39-60)66-48-92(3)51-69-63(66)42-57(79)45-72(69)82,19-16-76(96)86-22-28-105-34-37-108-31-25-89-111(100,101)61-13-7-10-55(40-61)67-49-93(4)52-70-64(67)43-58(80)46-73(70)83)20-17-77(97)87-23-29-106-35-38-109-32-26-90-112(102,103)62-14-8-11-56(41-62)68-50-94(5)53-71-65(68)44-59(81)47-74(71)84/h6-14,39-47,66-68,88-90H,15-38,48-53H2,1-5H3,(H,85,95)(H,86,96)(H,87,97)/t66-,67-,68-/m0/s1
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| InChIKey |
GSRIIQVWJDRVGA-NLXGDKCYSA-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