General Information of the Compound
| Compound ID |
CP0546591
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| Compound Name |
US10272079, Compound 175
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| Structure |
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| Formula |
C79H104Cl6N10O15S3
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| Molecular Weight |
1742.675
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| Canonical SMILES |
CN(CCOCCOCCNS(=O)(=O)c1cccc(c1)[C@@H]1CN(C)Cc2c(Cl)cc(Cl)cc12)C(=O)CCC(N)(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/C79H104Cl6N10O15S3/c1-90-49-67(64-43-58(80)46-73(83)70(64)52-90)55-10-7-13-61(40-55)111(99,100)87-22-28-105-34-37-108-31-25-93(4)76(96)16-19-79(86,20-17-77(97)94(5)26-32-109-38-35-106-29-23-88-112(101,102)62-14-8-11-56(41-62)68-50-91(2)53-71-65(68)44-59(81)47-74(71)84)21-18-78(98)95(6)27-33-110-39-36-107-30-24-89-113(103,104)63-15-9-12-57(42-63)69-51-92(3)54-72-66(69)45-60(82)48-75(72)85/h7-15,40-48,67-69,87-89H,16-39,49-54,86H2,1-6H3/t67-,68-,69-/m0/s1
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| InChIKey |
QEHIDZTVCIOGNQ-AZOUZOSFSA-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