General Information of the Compound
| Compound ID |
CP0431669
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| Compound Name |
US10272079, Compound 164
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| Structure |
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| Formula |
C79H101Cl6N11O18S3
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| Molecular Weight |
1801.655
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| Canonical SMILES |
CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)(CCC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)NC(=O)NCC(O)=O)c2cc(Cl)cc(Cl)c2C1
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| InChI |
InChI=1S/C79H101Cl6N11O18S3/c1-94-47-65(62-40-56(80)43-71(83)68(62)50-94)53-7-4-10-59(37-53)115(103,104)90-22-28-112-34-31-109-25-19-86-74(97)13-16-79(93-78(102)89-46-77(100)101,17-14-75(98)87-20-26-110-32-35-113-29-23-91-116(105,106)60-11-5-8-54(38-60)66-48-95(2)51-69-63(66)41-57(81)44-72(69)84)18-15-76(99)88-21-27-111-33-36-114-30-24-92-117(107,108)61-12-6-9-55(39-61)67-49-96(3)52-70-64(67)42-58(82)45-73(70)85/h4-12,37-45,65-67,90-92H,13-36,46-52H2,1-3H3,(H,86,97)(H,87,98)(H,88,99)(H,100,101)(H2,89,93,102)/t65-,66-,67-/m0/s1
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| InChIKey |
ZLCYKLJJFZSAKK-HAVWHVHFSA-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