General Information of the Compound
| Compound ID |
CP0508447
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| Compound Name |
2-[(12S,14S,17E)-7-chloro-23-[(3,3-difluorocyclobutyl)methyl]-24-oxo-15,20-dioxa-2,4,5,9,11,23-hexazahexacyclo[19.7.1.13,10.111,14.04,8.022,27]hentriaconta-1(28),3(31),5,7,9,17,21(29),22(27)-octaen-12-yl]acetic acid
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| Structure |
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| Formula |
C30H31ClF2N6O5
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| Molecular Weight |
629.064
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| Canonical SMILES |
OC(=O)C[C@@H]1C[C@H]2CN1c1cc(Nc3cc4CCC(=O)N(CC5CC(F)(F)C5)c4c(OC\C=C\CO2)c3)n2ncc(Cl)c2n1
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| InChI |
InChI=1S/C30H31ClF2N6O5/c31-22-14-34-39-25-11-24(36-29(22)39)37-16-21(9-20(37)10-27(41)42)43-5-1-2-6-44-23-8-19(35-25)7-18-3-4-26(40)38(28(18)23)15-17-12-30(32,33)13-17/h1-2,7-8,11,14,17,20-21,35H,3-6,9-10,12-13,15-16H2,(H,41,42)/b2-1+/t20-,21-/m0/s1
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| InChIKey |
IYJZPSSUGKQBIM-AJLPNKGSSA-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