General Information of the Compound
| Compound ID |
CP0415054
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| Compound Name |
US10272079, Compound 163
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| Structure |
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| Formula |
C80H103Cl6N11O19S3
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| Molecular Weight |
1831.681
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| Canonical SMILES |
CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)(CCC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)NC(=O)N[C@@H](CO)C(O)=O)c2cc(Cl)cc(Cl)c2C1
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| InChI |
InChI=1S/C80H103Cl6N11O19S3/c1-95-46-65(62-40-56(81)43-71(84)68(62)49-95)53-7-4-10-59(37-53)117(105,106)90-22-28-114-34-31-111-25-19-87-75(99)13-16-80(94-79(104)93-74(52-98)78(102)103,17-14-76(100)88-20-26-112-32-35-115-29-23-91-118(107,108)60-11-5-8-54(38-60)66-47-96(2)50-69-63(66)41-57(82)44-72(69)85)18-15-77(101)89-21-27-113-33-36-116-30-24-92-119(109,110)61-12-6-9-55(39-61)67-48-97(3)51-70-64(67)42-58(83)45-73(70)86/h4-12,37-45,65-67,74,90-92,98H,13-36,46-52H2,1-3H3,(H,87,99)(H,88,100)(H,89,101)(H,102,103)(H2,93,94,104)/t65-,66-,67-,74-/m0/s1
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| InChIKey |
LRDXMYUMSHCCGW-MUOCXZOZSA-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: PT04309, Sodium/hydrogen exchanger 3
Protein ID: PT03762, Sodium/hydrogen exchanger 3