General Information of the Compound
| Compound ID |
CP0880614
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| Compound Name |
1-[2-[2-[2-[[4-[(1S,2S)-6-chloro-4-fluoro-2-[(3R)-3-hydroxypyrrolidin-1-yl]indan-1-yl]oxyphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[(1S,2S)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]indan-1-yl]oxyphenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
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| Structure |
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| Formula |
C56H74Cl3FN8O14S2
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| Molecular Weight |
1272.741
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| Canonical SMILES |
O=C(NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CC[C@@H](O)C2)cc1)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(F)c3C[C@@H]2N2CC[C@@H](O)C2)cc1
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| InChI |
InChI=1S/C56H74Cl3FN8O14S2/c57-37-29-47-45(49(59)31-37)33-51(67-19-11-39(69)35-67)53(47)81-41-3-7-43(8-4-41)83(73,74)65-17-23-79-27-25-77-21-15-63-55(71)61-13-1-2-14-62-56(72)64-16-22-78-26-28-80-24-18-66-84(75,76)44-9-5-42(6-10-44)82-54-48-30-38(58)32-50(60)46(48)34-52(54)68-20-12-40(70)36-68/h3-10,29-32,39-40,51-54,65-66,69-70H,1-2,11-28,33-36H2,(H2,61,63,71)(H2,62,64,72)/t39-,40-,51+,52+,53+,54+/m1/s1
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| InChIKey |
LKOWQRMXLVYPSR-CINCTQFYSA-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