General Information of the Compound
| Compound ID |
CP0432131
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| Compound Name |
US10272079, Compound 30
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| Structure |
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| Formula |
C58H78F4N12O16S2
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| Molecular Weight |
1339.456
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| Canonical SMILES |
CN(CCCCN(C)C(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(Oc2c(F)cc(\C=C(/C)C(=O)N=C(N)N)cc2F)cc1)C(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(Oc2c(F)cc(\C=C(/C)C(=O)N=C(N)N)cc2F)cc1
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| InChI |
InChI=1S/C58H78F4N12O16S2/c1-39(53(75)71-55(63)64)33-41-35-47(59)51(48(60)36-41)89-43-7-11-45(12-8-43)91(79,80)69-17-23-85-27-31-87-29-25-83-21-15-67-57(77)73(3)19-5-6-20-74(4)58(78)68-16-22-84-26-30-88-32-28-86-24-18-70-92(81,82)46-13-9-44(10-14-46)90-52-49(61)37-42(38-50(52)62)34-40(2)54(76)72-56(65)66/h7-14,33-38,69-70H,5-6,15-32H2,1-4H3,(H,67,77)(H,68,78)(H4,63,64,71,75)(H4,65,66,72,76)/b39-33+,40-34+
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| InChIKey |
PWWAODBJRUQFJB-CFTRLRGZSA-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