General Information of the Compound
| Compound ID |
CP0477877
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| Compound Name |
US10272079, Compound 90
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| Structure |
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| Formula |
C82H110Cl6N10O18S3
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| Molecular Weight |
1832.753
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| Canonical SMILES |
CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCOCCNC(=O)CCC(N)(CCC(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)CCC(=O)NCCOCCOCCOCCNS(=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/C82H110Cl6N10O18S3/c1-96-52-70(67-46-61(83)49-76(86)73(67)55-96)58-7-4-10-64(43-58)117(102,103)93-22-28-111-34-40-114-37-31-108-25-19-90-79(99)13-16-82(89,17-14-80(100)91-20-26-109-32-38-115-41-35-112-29-23-94-118(104,105)65-11-5-8-59(44-65)71-53-97(2)56-74-68(71)47-62(84)50-77(74)87)18-15-81(101)92-21-27-110-33-39-116-42-36-113-30-24-95-119(106,107)66-12-6-9-60(45-66)72-54-98(3)57-75-69(72)48-63(85)51-78(75)88/h4-12,43-51,70-72,93-95H,13-42,52-57,89H2,1-3H3,(H,90,99)(H,91,100)(H,92,101)/t70-,71-,72-/m0/s1
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| InChIKey |
NVIPZKHCARSCCN-YREGAECOSA-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