General Information of the Compound
| Compound ID |
CP0875166
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| Compound Name |
(S)-N-(2-(2-(2-(3-(6-chloro-2-guanidinoquinazolin-4-yl)phenoxy)ethoxy)ethoxy)ethyl)-2-(14-(4-(6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenylsulfonamido)-2-oxo-6,9,12-trioxa-3-azatetradecyloxy)acetamide
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| Structure |
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| Formula |
C49H60Cl3N9O11S
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| Molecular Weight |
1089.497
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| Canonical SMILES |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)COCC(=O)NCCOCCOCCOc3cccc(-c4nc(NC(=N)N)nc5ccc(Cl)cc45)c3)cc2)C1
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| InChI |
InChI=1S/C49H60Cl3N9O11S/c1-61-29-41(39-27-36(51)28-43(52)42(39)30-61)33-5-8-38(9-6-33)73(64,65)57-13-16-68-19-21-69-20-17-66-14-11-55-45(62)31-71-32-46(63)56-12-15-67-18-22-70-23-24-72-37-4-2-3-34(25-37)47-40-26-35(50)7-10-44(40)58-49(59-47)60-48(53)54/h2-10,25-28,41,57H,11-24,29-32H2,1H3,(H,55,62)(H,56,63)(H4,53,54,58,59,60)/t41-/m0/s1
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| InChIKey |
GTTRFWNXKWZEEQ-RWYGWLOXSA-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