General Information of the Compound
| Compound ID |
CP0409699
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| Compound Name |
US10272079, Compound 176
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| Structure |
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| Formula |
C83H111Cl6N11O16S3
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| Molecular Weight |
1827.781
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| Canonical SMILES |
CN(C)CC(=O)NC(CCC(=O)N(C)CCOCCOCCNS(=O)(=O)c1cccc(c1)[C@@H]1CN(C)Cc2c(Cl)cc(Cl)cc12)(CCC(=O)N(C)CCOCCOCCNS(=O)(=O)c1cccc(c1)[C@@H]1CN(C)Cc2c(Cl)cc(Cl)cc12)CCC(=O)N(C)CCOCCOCCNS(=O)(=O)c1cccc(c1)[C@@H]1CN(C)Cc2c(Cl)cc(Cl)cc12
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| InChI |
InChI=1S/C83H111Cl6N11O16S3/c1-94(2)57-79(101)93-83(21-18-80(102)98(6)27-33-114-39-36-111-30-24-90-117(105,106)64-15-9-12-58(42-64)70-51-95(3)54-73-67(70)45-61(84)48-76(73)87,22-19-81(103)99(7)28-34-115-40-37-112-31-25-91-118(107,108)65-16-10-13-59(43-65)71-52-96(4)55-74-68(71)46-62(85)49-77(74)88)23-20-82(104)100(8)29-35-116-41-38-113-32-26-92-119(109,110)66-17-11-14-60(44-66)72-53-97(5)56-75-69(72)47-63(86)50-78(75)89/h9-17,42-50,70-72,90-92H,18-41,51-57H2,1-8H3,(H,93,101)/t70-,71-,72-/m0/s1
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| InChIKey |
NAJCPYSXLNTYBP-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: PT04309, Sodium/hydrogen exchanger 3
Protein ID: PT03762, Sodium/hydrogen exchanger 3