General Information of the Compound
| Compound ID |
CP0458732
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| Compound Name |
US10272079, Compound 138
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| Structure |
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| Formula |
C81H105Cl6N11O18S3
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| Molecular Weight |
1829.709
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| Canonical SMILES |
CN(CC(O)=O)CC(=O)NC(CCC(=O)NCCOCCOCCNS(=O)(=O)c1cccc(c1)[C@@H]1CN(C)Cc2c(Cl)cc(Cl)cc12)(CCC(=O)NCCOCCOCCNS(=O)(=O)c1cccc(c1)[C@@H]1CN(C)Cc2c(Cl)cc(Cl)cc12)CCC(=O)NCCOCCOCCNS(=O)(=O)c1cccc(c1)[C@@H]1CN(C)Cc2c(Cl)cc(Cl)cc12
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| InChI |
InChI=1S/C81H105Cl6N11O18S3/c1-95-47-67(64-41-58(82)44-73(85)70(64)50-95)55-8-5-11-61(38-55)117(105,106)91-23-29-114-35-32-111-26-20-88-76(99)14-17-81(94-79(102)53-98(4)54-80(103)104,18-15-77(100)89-21-27-112-33-36-115-30-24-92-118(107,108)62-12-6-9-56(39-62)68-48-96(2)51-71-65(68)42-59(83)45-74(71)86)19-16-78(101)90-22-28-113-34-37-116-31-25-93-119(109,110)63-13-7-10-57(40-63)69-49-97(3)52-72-66(69)43-60(84)46-75(72)87/h5-13,38-46,67-69,91-93H,14-37,47-54H2,1-4H3,(H,88,99)(H,89,100)(H,90,101)(H,94,102)(H,103,104)/t67-,68-,69-/m0/s1
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| InChIKey |
MUEMZVGWPKRIOZ-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: PT04309, Sodium/hydrogen exchanger 3
Protein ID: PT03762, Sodium/hydrogen exchanger 3