General Information of the Compound
| Compound ID |
CP0420504
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| Compound Name |
US10272079, Compound 129
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| Structure |
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| Formula |
C79H103Cl6N11O16S3
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| Molecular Weight |
1771.673
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| Canonical SMILES |
CN(C)C(=O)NC(CCC(=O)NCCOCCOCCNS(=O)(=O)c1cccc(c1)[C@@H]1CN(C)Cc2c(Cl)cc(Cl)cc12)(CCC(=O)NCCOCCOCCNS(=O)(=O)c1cccc(c1)[C@@H]1CN(C)Cc2c(Cl)cc(Cl)cc12)CCC(=O)NCCOCCOCCNS(=O)(=O)c1cccc(c1)[C@@H]1CN(C)Cc2c(Cl)cc(Cl)cc12
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| InChI |
InChI=1S/C79H103Cl6N11O16S3/c1-93(2)78(100)92-79(18-15-75(97)86-21-27-107-33-36-110-30-24-89-113(101,102)60-12-6-9-54(39-60)66-48-94(3)51-69-63(66)42-57(80)45-72(69)83,19-16-76(98)87-22-28-108-34-37-111-31-25-90-114(103,104)61-13-7-10-55(40-61)67-49-95(4)52-70-64(67)43-58(81)46-73(70)84)20-17-77(99)88-23-29-109-35-38-112-32-26-91-115(105,106)62-14-8-11-56(41-62)68-50-96(5)53-71-65(68)44-59(82)47-74(71)85/h6-14,39-47,66-68,89-91H,15-38,48-53H2,1-5H3,(H,86,97)(H,87,98)(H,88,99)(H,92,100)/t66-,67-,68-/m0/s1
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| InChIKey |
YKWQFULQLHAYHR-NLXGDKCYSA-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