General Information of the Compound
| Compound ID |
CP0404361
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| Compound Name |
US10272079, Compound 29
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| Structure |
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| Formula |
C56H74F4N12O16S2
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| Molecular Weight |
1311.402
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| Canonical SMILES |
C\C(=C/c1cc(F)c(Oc2ccc(cc2)S(=O)(=O)NCCOCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c2ccc(Oc3c(F)cc(\C=C(/C)C(=O)N=C(N)N)cc3F)cc2)c(F)c1)C(=O)N=C(N)N
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| InChI |
InChI=1S/C56H74F4N12O16S2/c1-37(51(73)71-53(61)62)31-39-33-45(57)49(46(58)34-39)87-41-5-9-43(10-6-41)89(77,78)69-17-21-83-25-29-85-27-23-81-19-15-67-55(75)65-13-3-4-14-66-56(76)68-16-20-82-24-28-86-30-26-84-22-18-70-90(79,80)44-11-7-42(8-12-44)88-50-47(59)35-40(36-48(50)60)32-38(2)52(74)72-54(63)64/h5-12,31-36,69-70H,3-4,13-30H2,1-2H3,(H2,65,67,75)(H2,66,68,76)(H4,61,62,71,73)(H4,63,64,72,74)/b37-31+,38-32+
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| InChIKey |
IRDRZJHGMWFMDK-CBSZVXRSSA-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