General Information of the Compound
| Compound ID |
CP0380550
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| Compound Name |
US10272079, Compound 73
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| Structure |
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| Formula |
C81H102Cl6N16O15S3
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| Molecular Weight |
1848.723
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| Canonical SMILES |
CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCOCCn2cc(CN(Cc3cn(CCOCCOCCOCCNS(=O)(=O)c4cccc(c4)[C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc45)nn3)Cc3cnnn3CCOCCOCCOCCNS(=O)(=O)c3cccc(c3)[C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc34)nn2)c2cc(Cl)cc(Cl)c2C1
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| InChI |
InChI=1S/C81H102Cl6N16O15S3/c1-97-52-73(70-40-61(82)43-79(85)76(70)55-97)58-7-4-10-67(37-58)119(104,105)89-13-19-110-25-31-116-34-28-113-22-16-101-49-64(92-95-101)47-100(48-65-50-102(96-93-65)17-23-114-29-35-117-32-26-111-20-14-90-120(106,107)68-11-5-8-59(38-68)74-53-98(2)56-77-71(74)41-62(83)44-80(77)86)51-66-46-88-94-103(66)18-24-115-30-36-118-33-27-112-21-15-91-121(108,109)69-12-6-9-60(39-69)75-54-99(3)57-78-72(75)42-63(84)45-81(78)87/h4-12,37-46,49-50,73-75,89-91H,13-36,47-48,51-57H2,1-3H3/t73-,74-,75-/m0/s1
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| InChIKey |
KIZXFRAJMQPROD-UCBZISERSA-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