General Information of the Compound
| Compound ID |
CP0091216
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| Compound Name |
1-[3,5-di(pyrazol-1-yl)phenyl]-3-[(2R,4R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-hydroxybutan-2-yl]urea
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| Structure |
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| Formula |
C29H34FN7O2
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| Molecular Weight |
531.636
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| Canonical SMILES |
C[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cc(cc(c1)-n1cccn1)-n1cccn1
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| InChI |
InChI=1S/C29H34FN7O2/c1-21(15-28(38)35-12-2-5-23(20-35)16-22-6-8-24(30)9-7-22)33-29(39)34-25-17-26(36-13-3-10-31-36)19-27(18-25)37-14-4-11-32-37/h3-4,6-11,13-14,17-19,21,23,28,38H,2,5,12,15-16,20H2,1H3,(H2,33,34,39)/t21-,23+,28-/m1/s1
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| InChIKey |
MRKMZVYMRPCVIP-ZLIGTFTASA-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