General Information of the Compound
| Compound ID |
CP0380073
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| Compound Name |
US10272079, Compound 113
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| Structure |
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| Formula |
C89H107Cl7N10O15S3
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| Molecular Weight |
1901.262
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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)NCc2ccc(cc2)-c2ccc(Cl)cc2)c2cc(Cl)cc(Cl)c2C1
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| InChI |
InChI=1S/C89H107Cl7N10O15S3/c1-104-55-77(74-48-68(91)51-83(94)80(74)58-104)64-7-4-10-71(45-64)122(110,111)101-30-36-119-42-39-116-33-27-97-86(107)21-24-89(100-54-61-13-15-62(16-14-61)63-17-19-67(90)20-18-63,25-22-87(108)98-28-34-117-40-43-120-37-31-102-123(112,113)72-11-5-8-65(46-72)78-56-105(2)59-81-75(78)49-69(92)52-84(81)95)26-23-88(109)99-29-35-118-41-44-121-38-32-103-124(114,115)73-12-6-9-66(47-73)79-57-106(3)60-82-76(79)50-70(93)53-85(82)96/h4-20,45-53,77-79,100-103H,21-44,54-60H2,1-3H3,(H,97,107)(H,98,108)(H,99,109)/t77-,78-,79-/m0/s1
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| InChIKey |
CJEJZBSOQQZOCO-MNVOLFNWSA-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