General Information of the Compound
| Compound ID |
CP0404353
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| Compound Name |
US10272079, Compound 179
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| Structure |
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| Formula |
C58H77Cl4N7O15S2
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| Molecular Weight |
1318.234
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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)(CCC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N(C)C)cc1)NC(=O)CCC(O)=O
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| InChI |
InChI=1S/C58H77Cl4N7O15S2/c1-58(67-54(72)14-15-55(73)74,18-16-52(70)63-20-24-79-28-30-81-26-22-65-85(75,76)42-10-6-40(7-11-42)83-56-46-32-38(59)34-48(61)44(46)36-50(56)68(2)3)19-17-53(71)64-21-25-80-29-31-82-27-23-66-86(77,78)43-12-8-41(9-13-43)84-57-47-33-39(60)35-49(62)45(47)37-51(57)69(4)5/h6-13,32-35,50-51,56-57,65-66H,14-31,36-37H2,1-5H3,(H,63,70)(H,64,71)(H,67,72)(H,73,74)/t50-,51-,56-,57-/m0/s1
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| InChIKey |
MPJCZDVWONTHBE-ZCSOTEKWSA-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