General Information of the Compound
| Compound ID |
CP0404355
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| Compound Name |
US10272079, Compound 144
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| Structure |
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| Formula |
C83H110Cl6N12O17S3
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| Molecular Weight |
1856.779
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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)NCCN2CCOCC2)c2cc(Cl)cc(Cl)c2C1
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| InChI |
InChI=1S/C83H110Cl6N12O17S3/c1-98-52-70(67-46-61(84)49-76(87)73(67)55-98)58-7-4-10-64(43-58)119(106,107)94-23-32-115-40-37-112-29-20-90-79(102)13-16-83(97-82(105)93-19-26-101-27-35-118-36-28-101,17-14-80(103)91-21-30-113-38-41-116-33-24-95-120(108,109)65-11-5-8-59(44-65)71-53-99(2)56-74-68(71)47-62(85)50-77(74)88)18-15-81(104)92-22-31-114-39-42-117-34-25-96-121(110,111)66-12-6-9-60(45-66)72-54-100(3)57-75-69(72)48-63(86)51-78(75)89/h4-12,43-51,70-72,94-96H,13-42,52-57H2,1-3H3,(H,90,102)(H,91,103)(H,92,104)(H2,93,97,105)/t70-,71-,72-/m0/s1
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| InChIKey |
VUBHSJNYYHKBMA-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