General Information of the Compound
| Compound ID |
CP0447788
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| Compound Name |
US10272079, Compound 174
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| Structure |
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| Formula |
C54H73Cl4N7O12S2
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| Molecular Weight |
1218.161
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| Canonical SMILES |
CN(C)[C@H]1Cc2c(cc(Cl)cc2Cl)[C@@H]1Oc1ccc(cc1)S(=O)(=O)NCCOCCOCCNC(=O)CCC(C)(N)CCC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N(C)C)cc1
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| InChI |
InChI=1S/C54H73Cl4N7O12S2/c1-54(59,16-14-50(66)60-18-22-72-26-28-74-24-20-62-78(68,69)40-10-6-38(7-11-40)76-52-44-30-36(55)32-46(57)42(44)34-48(52)64(2)3)17-15-51(67)61-19-23-73-27-29-75-25-21-63-79(70,71)41-12-8-39(9-13-41)77-53-45-31-37(56)33-47(58)43(45)35-49(53)65(4)5/h6-13,30-33,48-49,52-53,62-63H,14-29,34-35,59H2,1-5H3,(H,60,66)(H,61,67)/t48-,49-,52-,53-/m0/s1
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| InChIKey |
FHTAOWANHYATBA-GOMSRAPTSA-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