General Information of the Compound
| Compound ID |
CP0440461
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| Compound Name |
US10272079, Compound 139
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| Structure |
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| Formula |
C80H102Cl6N10O19S3
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| Molecular Weight |
1816.666
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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)COCC(O)=O)c2cc(Cl)cc(Cl)c2C1
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| InChI |
InChI=1S/C80H102Cl6N10O19S3/c1-94-46-66(63-40-57(81)43-72(84)69(63)49-94)54-7-4-10-60(37-54)116(103,104)90-22-28-112-34-31-109-25-19-87-75(97)13-16-80(93-78(100)52-115-53-79(101)102,17-14-76(98)88-20-26-110-32-35-113-29-23-91-117(105,106)61-11-5-8-55(38-61)67-47-95(2)50-70-64(67)41-58(82)44-73(70)85)18-15-77(99)89-21-27-111-33-36-114-30-24-92-118(107,108)62-12-6-9-56(39-62)68-48-96(3)51-71-65(68)42-59(83)45-74(71)86/h4-12,37-45,66-68,90-92H,13-36,46-53H2,1-3H3,(H,87,97)(H,88,98)(H,89,99)(H,93,100)(H,101,102)/t66-,67-,68-/m0/s1
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| InChIKey |
JXMZSTPKLSQGOA-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