General Information of the Compound
| Compound ID |
CP0415653
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| Compound Name |
US10272079, Compound 88
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| Structure |
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| Formula |
C76H98Cl6N10O15S3
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| Molecular Weight |
1700.594
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| Canonical SMILES |
CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)CCC(N)(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)c2cc(Cl)cc(Cl)c2C1
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| InChI |
InChI=1S/C76H98Cl6N10O15S3/c1-90-46-64(61-40-55(77)43-70(80)67(61)49-90)52-7-4-10-58(37-52)108(96,97)87-22-28-105-34-31-102-25-19-84-73(93)13-16-76(83,17-14-74(94)85-20-26-103-32-35-106-29-23-88-109(98,99)59-11-5-8-53(38-59)65-47-91(2)50-68-62(65)41-56(78)44-71(68)81)18-15-75(95)86-21-27-104-33-36-107-30-24-89-110(100,101)60-12-6-9-54(39-60)66-48-92(3)51-69-63(66)42-57(79)45-72(69)82/h4-12,37-45,64-66,87-89H,13-36,46-51,83H2,1-3H3,(H,84,93)(H,85,94)(H,86,95)/t64-,65-,66-/m0/s1
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| InChIKey |
AMISGCOFUJQKBA-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