General Information of the Compound
| Compound ID |
CP0447784
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| Compound Name |
US10272079, Compound 133
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| Structure |
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| Formula |
C77H99Cl6N11O16S3
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| Molecular Weight |
1743.619
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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(N)=O)c2cc(Cl)cc(Cl)c2C1
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| InChI |
InChI=1S/C77H99Cl6N11O16S3/c1-92-46-64(61-40-55(78)43-70(81)67(61)49-92)52-7-4-10-58(37-52)111(99,100)88-22-28-108-34-31-105-25-19-85-73(95)13-16-77(91-76(84)98,17-14-74(96)86-20-26-106-32-35-109-29-23-89-112(101,102)59-11-5-8-53(38-59)65-47-93(2)50-68-62(65)41-56(79)44-71(68)82)18-15-75(97)87-21-27-107-33-36-110-30-24-90-113(103,104)60-12-6-9-54(39-60)66-48-94(3)51-69-63(66)42-57(80)45-72(69)83/h4-12,37-45,64-66,88-90H,13-36,46-51H2,1-3H3,(H,85,95)(H,86,96)(H,87,97)(H3,84,91,98)/t64-,65-,66-/m0/s1
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| InChIKey |
FGAJHTMHNMVUCQ-MHKGRQNNSA-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