General Information of the Compound
| Compound ID |
CP0390020
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| Compound Name |
US10272079, Compound 147
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| Structure |
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| Formula |
C79H107Cl6N13O15S3
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| Molecular Weight |
1787.72
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| Canonical SMILES |
CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)NCCCC(N)(CCCNC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)CCCNC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1
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| InChI |
InChI=1S/C79H107Cl6N13O15S3/c1-96-49-67(64-43-58(80)46-73(83)70(64)52-96)55-10-4-13-61(40-55)114(102,103)93-25-31-111-37-34-108-28-22-90-76(99)87-19-7-16-79(86,17-8-20-88-77(100)91-23-29-109-35-38-112-32-26-94-115(104,105)62-14-5-11-56(41-62)68-50-97(2)53-71-65(68)44-59(81)47-74(71)84)18-9-21-89-78(101)92-24-30-110-36-39-113-33-27-95-116(106,107)63-15-6-12-57(42-63)69-51-98(3)54-72-66(69)45-60(82)48-75(72)85/h4-6,10-15,40-48,67-69,93-95H,7-9,16-39,49-54,86H2,1-3H3,(H2,87,90,99)(H2,88,91,100)(H2,89,92,101)/t67-,68-,69-/m0/s1
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| InChIKey |
VVTIAYWLOZLGMT-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