General Information of the Compound
| Compound ID |
CP0386639
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| Compound Name |
US10272079, Compound 109
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| Structure |
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| Formula |
C79H108Cl6N13O15S3+
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| Molecular Weight |
1788.728
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| Canonical SMILES |
CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)NCCC[N+](C)(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/c1-95-50-68(65-44-59(80)47-74(83)71(65)53-95)56-11-5-14-62(41-56)114(102,103)92-23-32-111-38-35-108-29-20-89-77(99)86-17-8-26-98(4,27-9-18-87-78(100)90-21-30-109-36-39-112-33-24-93-115(104,105)63-15-6-12-57(42-63)69-51-96(2)54-72-66(69)45-60(81)48-75(72)84)28-10-19-88-79(101)91-22-31-110-37-40-113-34-25-94-116(106,107)64-16-7-13-58(43-64)70-52-97(3)55-73-67(70)46-61(82)49-76(73)85/h5-7,11-16,41-49,68-70,92-94H,8-10,17-40,50-55H2,1-4H3,(H5-,86,87,88,89,90,91,99,100,101)/p+1/t68-,69-,70-/m0/s1
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| InChIKey |
WXCCSPRGGWAWEV-BQGKCZGUSA-O
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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