General Information of the Compound
| Compound ID |
CP0453222
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| Compound Name |
(R)-3-Cyclobutyl-2-((3S,4S)-3-(3-fluoro-phenyl)-4-{4-[(4-methoxy-pyrimidin-2-yl)-propyl-amino]-piperidin-1-ylmethyl}-pyrrolidin-1-yl)-propionic acid
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| Structure |
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| Formula |
C31H44FN5O3
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| Molecular Weight |
553.723
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| Canonical SMILES |
CCCN(C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@H](CC2CCC2)C(O)=O)CC1)c1nccc(OC)n1
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| InChI |
InChI=1S/C31H44FN5O3/c1-3-14-37(31-33-13-10-29(34-31)40-2)26-11-15-35(16-12-26)19-24-20-36(28(30(38)39)17-22-6-4-7-22)21-27(24)23-8-5-9-25(32)18-23/h5,8-10,13,18,22,24,26-28H,3-4,6-7,11-12,14-17,19-21H2,1-2H3,(H,38,39)/t24-,27+,28+/m0/s1
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| InChIKey |
MHNYDKBJIRMLCL-HNPKZYAISA-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