General Information of the Compound
| Compound ID |
CP0873090
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| Compound Name |
6-(carboxymethyl)-8-oxo-3-(2-oxo-14-(4-((1S,2S)-2-(piperidin-1-yl)-2,3-dihydro-1H-inden-1-yloxy)phenylsulfonamido)-6,9,12-trioxa-3-azatetradecyl)-20-(4-((1S,2S)-2-(piperidin-1-yl)-2,3-dihydro-1H-inden-1-yloxy)phenylsulfonamido)-12,15,18-trioxa-3,6,9-triazaicosan-1-oic acid
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| Structure |
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| Formula |
C66H94N8O18S2
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| Molecular Weight |
1351.65
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| Canonical SMILES |
O=C(O)CN(CCN(CC(=O)O)CC(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3C[C@@H]2N2CCCCC2)cc1)CC(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3C[C@@H]2N2CCCCC2)cc1
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| InChI |
InChI=1S/C66H94N8O18S2/c75-61(67-23-33-85-37-41-89-43-39-87-35-25-69-93(81,82)55-19-15-53(16-20-55)91-65-57-13-5-3-11-51(57)45-59(65)73-27-7-1-8-28-73)47-71(49-63(77)78)31-32-72(50-64(79)80)48-62(76)68-24-34-86-38-42-90-44-40-88-36-26-70-94(83,84)56-21-17-54(18-22-56)92-66-58-14-6-4-12-52(58)46-60(66)74-29-9-2-10-30-74/h3-6,11-22,59-60,65-66,69-70H,1-2,7-10,23-50H2,(H,67,75)(H,68,76)(H,77,78)(H,79,80)/t59-,60-,65-,66-/m0/s1
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| InChIKey |
QDDMRIIEWZQYBP-NJLRRVFZSA-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