General Information of the Compound
| Compound ID |
CP0444143
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| Compound Name |
US10272079, Compound 74
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| Structure |
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| Formula |
C72H90Cl6N10O15S3
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| Molecular Weight |
1644.486
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| Canonical SMILES |
CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)CN(CC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)CC(=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/C72H90Cl6N10O15S3/c1-85-40-61(58-34-52(73)37-67(76)64(58)43-85)49-7-4-10-55(31-49)104(92,93)82-16-22-101-28-25-98-19-13-79-70(89)46-88(47-71(90)80-14-20-99-26-29-102-23-17-83-105(94,95)56-11-5-8-50(32-56)62-41-86(2)44-65-59(62)35-53(74)38-68(65)77)48-72(91)81-15-21-100-27-30-103-24-18-84-106(96,97)57-12-6-9-51(33-57)63-42-87(3)45-66-60(63)36-54(75)39-69(66)78/h4-12,31-39,61-63,82-84H,13-30,40-48H2,1-3H3,(H,79,89)(H,80,90)(H,81,91)/t61-,62-,63-/m0/s1
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| InChIKey |
IGEDAVXYMWPIJE-QPUNLCADSA-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