General Information of the Compound
| Compound ID |
CP0415055
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| Compound Name |
US10272079, Compound 178
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| Structure |
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| Formula |
C80H105Cl6N11O18S3
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| Molecular Weight |
1817.698
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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)NC(CO)CO)c2cc(Cl)cc(Cl)c2C1
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| InChI |
InChI=1S/C80H105Cl6N11O18S3/c1-95-46-67(64-40-57(81)43-73(84)70(64)49-95)54-7-4-10-61(37-54)116(104,105)90-22-28-113-34-31-110-25-19-87-76(100)13-16-80(94-79(103)93-60(52-98)53-99,17-14-77(101)88-20-26-111-32-35-114-29-23-91-117(106,107)62-11-5-8-55(38-62)68-47-96(2)50-71-65(68)41-58(82)44-74(71)85)18-15-78(102)89-21-27-112-33-36-115-30-24-92-118(108,109)63-12-6-9-56(39-63)69-48-97(3)51-72-66(69)42-59(83)45-75(72)86/h4-12,37-45,60,67-69,90-92,98-99H,13-36,46-53H2,1-3H3,(H,87,100)(H,88,101)(H,89,102)(H2,93,94,103)/t67-,68-,69-/m0/s1
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| InChIKey |
KCXVHIDENPFNSC-AZOUZOSFSA-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