General Information of the Compound
| Compound ID |
CP0431462
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| Compound Name |
US10272079, Compound 177
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| Structure |
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| Formula |
C83H108Cl6N10O19S3
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| Molecular Weight |
1858.747
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| Canonical SMILES |
CN(CCOCCOCCNS(=O)(=O)c1cccc(c1)[C@@H]1CN(C)Cc2c(Cl)cc(Cl)cc12)C(=O)CCC(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)NC(=O)COCC(O)=O
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| InChI |
InChI=1S/C83H108Cl6N10O19S3/c1-94-49-69(66-43-60(84)46-75(87)72(66)52-94)57-10-7-13-63(40-57)119(106,107)90-22-28-112-34-37-115-31-25-97(4)79(101)16-19-83(93-78(100)55-118-56-82(104)105,20-17-80(102)98(5)26-32-116-38-35-113-29-23-91-120(108,109)64-14-8-11-58(41-64)70-50-95(2)53-73-67(70)44-61(85)47-76(73)88)21-18-81(103)99(6)27-33-117-39-36-114-30-24-92-121(110,111)65-15-9-12-59(42-65)71-51-96(3)54-74-68(71)45-62(86)48-77(74)89/h7-15,40-48,69-71,90-92H,16-39,49-56H2,1-6H3,(H,93,100)(H,104,105)/t69-,70-,71-/m0/s1
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| InChIKey |
ZWUSCZSOEKCDDO-ZVXTYOKUSA-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