General Information of the Compound
| Compound ID |
CP0385296
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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]benzoic acid
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| Structure |
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| Formula |
C29H31F3N2O5
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| Molecular Weight |
544.57
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| Canonical SMILES |
OC(=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/C29H31F3N2O5/c30-29(31,32)22-4-5-24-21(13-22)16-34(17-39-24)27(37)28-8-11-38-25(28)14-23(15-28)33-9-6-18(7-10-33)19-2-1-3-20(12-19)26(35)36/h1-5,12-13,18,23,25H,6-11,14-17H2,(H,35,36)/t23-,25-,28-/m1/s1
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| InChIKey |
FQYRWJAMMHBDPI-RGODFAACSA-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