General Information of the Compound
| Compound ID |
CP0411800
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| Compound Name |
US10272079, Compound 134
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| Structure |
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| Formula |
C78H102Cl6N10O15S3
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| Molecular Weight |
1728.648
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| Canonical SMILES |
CN(CCOCCOCCNC(=O)CCN(CCC(=O)NCCOCCOCCN(C)S(=O)(=O)c1cccc(c1)[C@@H]1CN(C)Cc2c(Cl)cc(Cl)cc12)CCC(=O)NCCOCCOCCN(C)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/C78H102Cl6N10O15S3/c1-88-49-67(64-43-58(79)46-73(82)70(64)52-88)55-10-7-13-61(40-55)110(98,99)91(4)25-31-107-37-34-104-28-19-85-76(95)16-22-94(23-17-77(96)86-20-29-105-35-38-108-32-26-92(5)111(100,101)62-14-8-11-56(41-62)68-50-89(2)53-71-65(68)44-59(80)47-74(71)83)24-18-78(97)87-21-30-106-36-39-109-33-27-93(6)112(102,103)63-15-9-12-57(42-63)69-51-90(3)54-72-66(69)45-60(81)48-75(72)84/h7-15,40-48,67-69H,16-39,49-54H2,1-6H3,(H,85,95)(H,86,96)(H,87,97)/t67-,68-,69-/m0/s1
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| InChIKey |
VPCDFAXFZOYDEF-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