General Information of the Compound
| Compound ID |
CP0467848
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| Compound Name |
US10272079, Compound 172
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| Structure |
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| Formula |
C80H105Cl6N13O19S3
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| Molecular Weight |
1861.711
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| Canonical SMILES |
CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)NCCC(CCNC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)(CCNC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)NC(=O)COCC(O)=O)c2cc(Cl)cc(Cl)c2C1
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| InChI |
InChI=1S/C80H105Cl6N13O19S3/c1-97-46-66(63-40-57(81)43-72(84)69(63)49-97)54-7-4-10-60(37-54)119(106,107)93-22-28-115-34-31-112-25-19-90-77(103)87-16-13-80(96-75(100)52-118-53-76(101)102,14-17-88-78(104)91-20-26-113-32-35-116-29-23-94-120(108,109)61-11-5-8-55(38-61)67-47-98(2)50-70-64(67)41-58(82)44-73(70)85)15-18-89-79(105)92-21-27-114-33-36-117-30-24-95-121(110,111)62-12-6-9-56(39-62)68-48-99(3)51-71-65(68)42-59(83)45-74(71)86/h4-12,37-45,66-68,93-95H,13-36,46-53H2,1-3H3,(H,96,100)(H,101,102)(H2,87,90,103)(H2,88,91,104)(H2,89,92,105)/t66-,67-,68-/m0/s1
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| InChIKey |
IRGWXUXANDOFHM-NLXGDKCYSA-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