General Information of the Compound
| Compound ID |
CP0396066
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| Compound Name |
US10272079, Compound 173
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| Structure |
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| Formula |
C78H101Cl6N9O16S3
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| Molecular Weight |
1729.632
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| Canonical SMILES |
CC(O)C(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/C78H101Cl6N9O16S3/c1-53(94)78(17-14-75(95)85-20-26-104-32-35-107-29-23-88-110(98,99)60-11-5-8-54(38-60)66-47-91(2)50-69-63(66)41-57(79)44-72(69)82,18-15-76(96)86-21-27-105-33-36-108-30-24-89-111(100,101)61-12-6-9-55(39-61)67-48-92(3)51-70-64(67)42-58(80)45-73(70)83)19-16-77(97)87-22-28-106-34-37-109-31-25-90-112(102,103)62-13-7-10-56(40-62)68-49-93(4)52-71-65(68)43-59(81)46-74(71)84/h5-13,38-46,53,66-68,88-90,94H,14-37,47-52H2,1-4H3,(H,85,95)(H,86,96)(H,87,97)/t53?,66-,67-,68-/m0/s1
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| InChIKey |
IUOFSDDTZVQKTC-OOLABIOWSA-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