General Information of the Compound
| Compound ID |
CP0548233
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| Compound Name |
US10272079, Compound 128
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| Structure |
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| Formula |
C80H105Cl6N11O16S3
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| Molecular Weight |
1785.7
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| Canonical SMILES |
CN(C)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/C80H105Cl6N11O16S3/c1-94(2)54-79(101)93-80(18-15-76(98)87-21-27-108-33-36-111-30-24-90-114(102,103)61-12-6-9-55(39-61)67-48-95(3)51-70-64(67)42-58(81)45-73(70)84,19-16-77(99)88-22-28-109-34-37-112-31-25-91-115(104,105)62-13-7-10-56(40-62)68-49-96(4)52-71-65(68)43-59(82)46-74(71)85)20-17-78(100)89-23-29-110-35-38-113-32-26-92-116(106,107)63-14-8-11-57(41-63)69-50-97(5)53-72-66(69)44-60(83)47-75(72)86/h6-14,39-47,67-69,90-92H,15-38,48-54H2,1-5H3,(H,87,98)(H,88,99)(H,89,100)(H,93,101)/t67-,68-,69-/m0/s1
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| InChIKey |
FCLKQSMQXSDJME-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