General Information of the Compound
| Compound ID |
CP0430031
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| Compound Name |
4,4-difluoro-N-[(1S)-3-[3-[3-methyl-5-[10-[4-[2-[2-[2-[2-[[4-(2-oxoazetidine-1-carbonyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]decyl]-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
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| Structure |
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| Formula |
C58H83F2N9O8
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| Molecular Weight |
1072.353
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| Canonical SMILES |
Cc1nnc(CCCCCCCCCCn2cc(COCCOCCOCCOCCOCc3ccc(cc3)C(=O)N3CCC3=O)nn2)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
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| InChI |
InChI=1S/C58H83F2N9O8/c1-44-62-64-54(69(44)52-39-50-20-21-51(40-52)67(50)29-24-53(46-13-9-8-10-14-46)61-56(71)47-22-26-58(59,60)27-23-47)15-11-6-4-2-3-5-7-12-28-66-41-49(63-65-66)43-77-38-36-75-34-32-73-31-33-74-35-37-76-42-45-16-18-48(19-17-45)57(72)68-30-25-55(68)70/h8-10,13-14,16-19,41,47,50-53H,2-7,11-12,15,20-40,42-43H2,1H3,(H,61,71)/t50?,51?,52?,53-/m0/s1
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| InChIKey |
JAZHFXVVJSFYRR-GBEGLDLESA-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