General Information of the Compound
| Compound ID |
CP0379861
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| Compound Name |
3-[1-[(3aS,5S,6aR)-3a-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]piperidin-4-yl]-N-methylbenzamide
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| Structure |
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| Formula |
C30H34F3N3O4
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| Molecular Weight |
557.613
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| Canonical SMILES |
CNC(=O)c1cccc(c1)C1CCN(CC1)[C@@H]1C[C@H]2OCC[C@]2(C1)C(=O)N1COc2ccc(cc2C1)C(F)(F)F
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| InChI |
InChI=1S/C30H34F3N3O4/c1-34-27(37)21-4-2-3-20(13-21)19-7-10-35(11-8-19)24-15-26-29(16-24,9-12-39-26)28(38)36-17-22-14-23(30(31,32)33)5-6-25(22)40-18-36/h2-6,13-14,19,24,26H,7-12,15-18H2,1H3,(H,34,37)/t24-,26-,29-/m1/s1
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| InChIKey |
BZRMQTCHVBQLNU-PIRIWWGTSA-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: PT01021, C-C chemokine receptor type 2
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2