General Information of the Compound
| Compound ID |
CP0872737
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| Compound Name |
2-[2-[carboxymethyl-[2-oxo-2-[2-[2-[2-[[4-[2-(1-piperidyl)indan-1-yl]oxyphenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]ethyl]amino]ethyl-[2-oxo-2-[2-[2-[2-[[4-[2-(1-piperidyl)indan-1-yl]oxyphenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]ethyl]amino]acetic acid
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| Structure |
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| Formula |
C62H86N8O16S2
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| Molecular Weight |
1263.544
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| Canonical SMILES |
O=C(O)CN(CCN(CC(=O)O)CC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1)CC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1
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| InChI |
InChI=1S/C62H86N8O16S2/c71-57(63-23-33-81-37-39-83-35-25-65-87(77,78)51-19-15-49(16-20-51)85-61-53-13-5-3-11-47(53)41-55(61)69-27-7-1-8-28-69)43-67(45-59(73)74)31-32-68(46-60(75)76)44-58(72)64-24-34-82-38-40-84-36-26-66-88(79,80)52-21-17-50(18-22-52)86-62-54-14-6-4-12-48(54)42-56(62)70-29-9-2-10-30-70/h3-6,11-22,55-56,61-62,65-66H,1-2,7-10,23-46H2,(H,63,71)(H,64,72)(H,73,74)(H,75,76)
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| InChIKey |
VZFONDZSTSILTR-UHFFFAOYSA-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