General Information of the Compound
| Compound ID |
CP0420506
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| Compound Name |
US10272079, Compound 132
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| Structure |
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| Formula |
C84H117Cl6N13O15S3
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| Molecular Weight |
1857.855
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| Canonical SMILES |
CCN(CCOCCOCCNC(=O)NCCCN(CCCNC(=O)NCCOCCOCCN(CC)S(=O)(=O)c1cccc(c1)[C@@H]1CN(C)Cc2c(Cl)cc(Cl)cc12)CCCNC(=O)NCCOCCOCCN(CC)S(=O)(=O)c1cccc(c1)[C@@H]1CN(C)Cc2c(Cl)cc(Cl)cc12)S(=O)(=O)c1cccc(c1)[C@@H]1CN(C)Cc2c(Cl)cc(Cl)cc12
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| InChI |
InChI=1S/C84H117Cl6N13O15S3/c1-7-101(119(107,108)67-19-10-16-61(46-67)73-55-97(4)58-76-70(73)49-64(85)52-79(76)88)31-37-116-43-40-113-34-25-94-82(104)91-22-13-28-100(29-14-23-92-83(105)95-26-35-114-41-44-117-38-32-102(8-2)120(109,110)68-20-11-17-62(47-68)74-56-98(5)59-77-71(74)50-65(86)53-80(77)89)30-15-24-93-84(106)96-27-36-115-42-45-118-39-33-103(9-3)121(111,112)69-21-12-18-63(48-69)75-57-99(6)60-78-72(75)51-66(87)54-81(78)90/h10-12,16-21,46-54,73-75H,7-9,13-15,22-45,55-60H2,1-6H3,(H2,91,94,104)(H2,92,95,105)(H2,93,96,106)/t73-,74-,75-/m0/s1
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| InChIKey |
UURQDAWSVBYZDZ-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