General Information of the Compound
| Compound ID |
CP0374301
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| Compound Name |
((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl)((3S,4R,5R)-4-(3-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl)methanone
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| Formula |
C28H35F3N2O2
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| Molecular Weight |
488.594
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| Canonical SMILES |
C[C@H]1CN(C[C@@H](C)[C@]1(O)c1cccc(F)c1)C(=O)[C@@H]1CN(C[C@H]1c1ccc(F)cc1F)C(C)(C)C
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| InChI |
InChI=1S/C28H35F3N2O2/c1-17-13-32(14-18(2)28(17,35)19-7-6-8-20(29)11-19)26(34)24-16-33(27(3,4)5)15-23(24)22-10-9-21(30)12-25(22)31/h6-12,17-18,23-24,35H,13-16H2,1-5H3/t17-,18+,23-,24+,28-/m0/s1
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| InChIKey |
LMQNBSXCIOOYRS-XYLBCIRHSA-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: PT01325, Melanocortin receptor 3
Protein ID: PT00914, Melanocortin receptor 4
Protein ID: PT01804, Melanocortin receptor 5
Protein ID: PT00911, Melanocyte-stimulating hormone receptor