General Information of the Compound
| Compound ID |
CP0374444
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| Compound Name |
US10272079, Compound 76
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| Structure |
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| Formula |
C75H99Cl6N13O15S3
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| Molecular Weight |
1731.612
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| Canonical SMILES |
CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)NCCN(CCNC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)CCNC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1
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| InChI |
InChI=1S/C75H99Cl6N13O15S3/c1-91-46-64(61-40-55(76)43-70(79)67(61)49-91)52-7-4-10-58(37-52)110(98,99)88-19-28-107-34-31-104-25-16-85-73(95)82-13-22-94(23-14-83-74(96)86-17-26-105-32-35-108-29-20-89-111(100,101)59-11-5-8-53(38-59)65-47-92(2)50-68-62(65)41-56(77)44-71(68)80)24-15-84-75(97)87-18-27-106-33-36-109-30-21-90-112(102,103)60-12-6-9-54(39-60)66-48-93(3)51-69-63(66)42-57(78)45-72(69)81/h4-12,37-45,64-66,88-90H,13-36,46-51H2,1-3H3,(H2,82,85,95)(H2,83,86,96)(H2,84,87,97)/t64-,65-,66-/m0/s1
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| InChIKey |
SQMZLFDOFNUKEA-MHKGRQNNSA-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