General Information of the Compound
| Compound ID |
CP0389176
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| Compound Name |
US10272079, Compound 27
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| Structure |
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| Formula |
C60H78F4N12O20S2
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| Molecular Weight |
1427.474
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| Canonical SMILES |
C\C(=C/c1cc(F)c(Oc2ccc(cc2)S(=O)(=O)NCCOCCOCCOCCNC(=O)CN(CCN(CC(O)=O)CC(=O)NCCOCCOCCOCCNS(=O)(=O)c2ccc(Oc3c(F)cc(\C=C(/C)C(=O)N=C(N)N)cc3F)cc2)CC(O)=O)c(F)c1)C(=O)N=C(N)N
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| InChI |
InChI=1S/C60H78F4N12O20S2/c1-39(57(83)73-59(65)66)29-41-31-47(61)55(48(62)32-41)95-43-3-7-45(8-4-43)97(85,86)71-13-19-91-23-27-93-25-21-89-17-11-69-51(77)35-75(37-53(79)80)15-16-76(38-54(81)82)36-52(78)70-12-18-90-22-26-94-28-24-92-20-14-72-98(87,88)46-9-5-44(6-10-46)96-56-49(63)33-42(34-50(56)64)30-40(2)58(84)74-60(67)68/h3-10,29-34,71-72H,11-28,35-38H2,1-2H3,(H,69,77)(H,70,78)(H,79,80)(H,81,82)(H4,65,66,73,83)(H4,67,68,74,84)/b39-29+,40-30+
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| InChIKey |
FGTVAAJSIAMUST-NXRKLTDKSA-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